Molecule SMILES: CC(O)C1(CC1)OC=N
Rotational constants A, B, C (GHz): 2.41883, 1.19312, 0.96654
Dipole moment mu (Debye): 2.2936
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1299.4115
Zero-point vibrational energy (Hartree): 0.168455
Internal energy at 0 K (Hartree): -440.265355
Internal energy at 298.15 K (Hartree): -440.255423
Enthalpy at 298.15 K (Hartree): -440.254479
Free energy at 298.15 K (Hartree): -440.30031
Heat capacity at 298.15 K (cal/mol K): 36.653
Atomization energy at 0 K (kcal/mol): -1862.8865958091
Atomization energy at 298.15 K (kcal/mol): -1874.4289963551
Atomization enthalpy at 298.15 K (kcal/mol): -1885.690900378
Atomization free energy at 298.15 K (kcal/mol): -1728.3166632501