Molecule SMILES: CC(O)C1=CN(C)C=C1
Rotational constants A, B, C (GHz): 3.9559, 0.92145, 0.86161
Dipole moment mu (Debye): 3.3427
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1437.3303
Zero-point vibrational energy (Hartree): 0.170344
Internal energy at 0 K (Hartree): -403.183091
Internal energy at 298.15 K (Hartree): -403.173198
Enthalpy at 298.15 K (Hartree): -403.172253
Free energy at 298.15 K (Hartree): -403.218768
Heat capacity at 298.15 K (cal/mol K): 35.541
Atomization energy at 0 K (kcal/mol): -1947.941048196
Atomization energy at 298.15 K (kcal/mol): -1959.508549102
Atomization enthalpy at 298.15 K (kcal/mol): -1970.769825616
Atomization free energy at 298.15 K (kcal/mol): -1814.080200807