Molecule SMILES: CC1C=CN(C)C1=O
Rotational constants A, B, C (GHz): 3.29263, 2.02581, 1.35881
Dipole moment mu (Debye): 3.0154
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 925.4048
Zero-point vibrational energy (Hartree): 0.142258
Internal energy at 0 K (Hartree): -363.914049
Internal energy at 298.15 K (Hartree): -363.905946
Enthalpy at 298.15 K (Hartree): -363.905001
Free energy at 298.15 K (Hartree): -363.946502
Heat capacity at 298.15 K (cal/mol K): 29.407
Atomization energy at 0 K (kcal/mol): -1683.30544268
Atomization energy at 298.15 K (kcal/mol): -1693.329898955
Atomization enthalpy at 298.15 K (kcal/mol): -1702.812814963
Atomization free energy at 298.15 K (kcal/mol): -1569.9195864521