Molecule SMILES: CC1C(CN1C)OC=O
Rotational constants A, B, C (GHz): 3.4312, 0.8624, 0.74418
Dipole moment mu (Debye): 3.4067
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1548.2091
Zero-point vibrational energy (Hartree): 0.168651
Internal energy at 0 K (Hartree): -440.286101
Internal energy at 298.15 K (Hartree): -440.276291
Enthalpy at 298.15 K (Hartree): -440.275346
Free energy at 298.15 K (Hartree): -440.321678
Heat capacity at 298.15 K (cal/mol K): 34.737
Atomization energy at 0 K (kcal/mol): -1875.904897523
Atomization energy at 298.15 K (kcal/mol): -1887.5238541671
Atomization enthalpy at 298.15 K (kcal/mol): -1898.7851306811
Atomization free energy at 298.15 K (kcal/mol): -1741.7252755621