Molecule SMILES: C1C2C3C4C5C4C(C15)N23
Rotational constants A, B, C (GHz): 3.03513, 2.40791, 2.02847
Dipole moment mu (Debye): 1.7167
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 778.9516
Zero-point vibrational energy (Hartree): 0.152957
Internal energy at 0 K (Hartree): -364.777761
Internal energy at 298.15 K (Hartree): -364.772459
Enthalpy at 298.15 K (Hartree): -364.771515
Free energy at 298.15 K (Hartree): -364.806992
Heat capacity at 298.15 K (cal/mol K): 24.296
Atomization energy at 0 K (kcal/mol): -1830.6112979031
Atomization energy at 298.15 K (kcal/mol): -1843.2832146491
Atomization enthalpy at 298.15 K (kcal/mol): -1853.359126662
Atomization free energy at 298.15 K (kcal/mol): -1706.3325129441