Molecule SMILES: c1cnoc1CO
Rotational constants A, B, C (GHz): 7.7005, 1.9315, 1.58179
Dipole moment mu (Debye): 2.1679
Isotropic polarizability alpha (Bohr^3): 51.84
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 723.2681
Zero-point vibrational energy (Hartree): 0.090919
Internal energy at 0 K (Hartree): -360.499243
Internal energy at 298.15 K (Hartree): -360.493094
Enthalpy at 298.15 K (Hartree): -360.49215
Free energy at 298.15 K (Hartree): -360.529707
Heat capacity at 298.15 K (cal/mol K): 21.682
Atomization energy at 0 K (kcal/mol): -1190.868382439
Atomization energy at 298.15 K (kcal/mol): -1197.6749725621
Atomization enthalpy at 298.15 K (kcal/mol): -1204.194163563
Atomization free energy at 298.15 K (kcal/mol): -1111.847429087