Molecule SMILES: CN1C2C3(O)CC1C23O
Rotational constants A, B, C (GHz): 2.55827, 1.59467, 1.31836
Dipole moment mu (Debye): 1.918
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1034.7812
Zero-point vibrational energy (Hartree): 0.146348
Internal energy at 0 K (Hartree): -438.993368
Internal energy at 298.15 K (Hartree): -438.985039
Enthalpy at 298.15 K (Hartree): -438.984095
Free energy at 298.15 K (Hartree): -439.025569
Heat capacity at 298.15 K (cal/mol K): 32.872
Atomization energy at 0 K (kcal/mol): -1692.55492534
Atomization energy at 298.15 K (kcal/mol): -1703.326117325
Atomization enthalpy at 298.15 K (kcal/mol): -1713.402029338
Atomization free energy at 298.15 K (kcal/mol): -1569.627794767