Molecule SMILES: CC1C2C3C1C(O)CN23
Rotational constants A, B, C (GHz): 2.48566, 1.79023, 1.27683
Dipole moment mu (Debye): 0.9864
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1045.312
Zero-point vibrational energy (Hartree): 0.172514
Internal energy at 0 K (Hartree): -403.109285
Internal energy at 298.15 K (Hartree): -403.101475
Enthalpy at 298.15 K (Hartree): -403.100531
Free energy at 298.15 K (Hartree): -403.141178
Heat capacity at 298.15 K (cal/mol K): 31.441
Atomization energy at 0 K (kcal/mol): -1901.6271189421
Atomization energy at 298.15 K (kcal/mol): -1914.5017210951
Atomization enthalpy at 298.15 K (kcal/mol): -1925.763625118
Atomization free energy at 298.15 K (kcal/mol): -1765.3917774971