Molecule SMILES: CC12C3C4C3N3C1C2C43
Rotational constants A, B, C (GHz): 3.39862, 2.02492, 1.74599
Dipole moment mu (Debye): 1.6815
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 848.6303
Zero-point vibrational energy (Hartree): 0.150103
Internal energy at 0 K (Hartree): -364.738355
Internal energy at 298.15 K (Hartree): -364.732208
Enthalpy at 298.15 K (Hartree): -364.731264
Free energy at 298.15 K (Hartree): -364.768427
Heat capacity at 298.15 K (cal/mol K): 26.579
Atomization energy at 0 K (kcal/mol): -1805.8836782491
Atomization energy at 298.15 K (kcal/mol): -1818.0253498901
Atomization enthalpy at 298.15 K (kcal/mol): -1828.101261903
Atomization free energy at 298.15 K (kcal/mol): -1682.132628359