Molecule SMILES: CC1CN(C=C1)C(C)=O
Rotational constants A, B, C (GHz): 3.58183, 1.06981, 0.87857
Dipole moment mu (Debye): 3.1712
Isotropic polarizability alpha (Bohr^3): 85.38
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1363.7304
Zero-point vibrational energy (Hartree): 0.170725
Internal energy at 0 K (Hartree): -403.201436
Internal energy at 298.15 K (Hartree): -403.192071
Enthalpy at 298.15 K (Hartree): -403.191127
Free energy at 298.15 K (Hartree): -403.236356
Heat capacity at 298.15 K (cal/mol K): 34.182
Atomization energy at 0 K (kcal/mol): -1959.452700801
Atomization energy at 298.15 K (kcal/mol): -1971.3515264591
Atomization enthalpy at 298.15 K (kcal/mol): -1982.613430482
Atomization free energy at 298.15 K (kcal/mol): -1825.116829099