Molecule SMILES: CC12C3C4C(CCC14)N23
Rotational constants A, B, C (GHz): 2.83467, 1.91976, 1.62033
Dipole moment mu (Debye): 1.5925
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 935.1301
Zero-point vibrational energy (Hartree): 0.17356
Internal energy at 0 K (Hartree): -365.97105
Internal energy at 298.15 K (Hartree): -365.964011
Enthalpy at 298.15 K (Hartree): -365.963067
Free energy at 298.15 K (Hartree): -366.002081
Heat capacity at 298.15 K (cal/mol K): 29.247
Atomization energy at 0 K (kcal/mol): -1951.5592650901
Atomization energy at 298.15 K (kcal/mol): -1964.9183041911
Atomization enthalpy at 298.15 K (kcal/mol): -1976.180208214
Atomization free energy at 298.15 K (kcal/mol): -1815.039034559