Molecule SMILES: CN=C1COCO1
Rotational constants A, B, C (GHz): 6.89864, 1.97115, 1.59259
Dipole moment mu (Debye): 1.3342
Isotropic polarizability alpha (Bohr^3): 56.29
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 761.4658
Zero-point vibrational energy (Hartree): 0.113863
Internal energy at 0 K (Hartree): -361.717364
Internal energy at 298.15 K (Hartree): -361.710448
Enthalpy at 298.15 K (Hartree): -361.709504
Free energy at 298.15 K (Hartree): -361.748976
Heat capacity at 298.15 K (cal/mol K): 23.416
Atomization energy at 0 K (kcal/mol): -1327.398653114
Atomization energy at 298.15 K (kcal/mol): -1335.501049322
Atomization enthalpy at 298.15 K (kcal/mol): -1343.206232333
Atomization free energy at 298.15 K (kcal/mol): -1235.727118322