Molecule SMILES: CC1C2C3NC3C1C2O
Rotational constants A, B, C (GHz): 2.68983, 1.6634, 1.30951
Dipole moment mu (Debye): 0.9475
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1033.788
Zero-point vibrational energy (Hartree): 0.172447
Internal energy at 0 K (Hartree): -403.080564
Internal energy at 298.15 K (Hartree): -403.072602
Enthalpy at 298.15 K (Hartree): -403.071658
Free energy at 298.15 K (Hartree): -403.11289
Heat capacity at 298.15 K (cal/mol K): 31.992
Atomization energy at 0 K (kcal/mol): -1883.604432953
Atomization energy at 298.15 K (kcal/mol): -1896.3836537381
Atomization enthalpy at 298.15 K (kcal/mol): -1907.645557761
Atomization free energy at 298.15 K (kcal/mol): -1747.640802905