Molecule SMILES: CC1CN(C=O)C(C)=C1
Rotational constants A, B, C (GHz): 2.88938, 1.23796, 0.96106
Dipole moment mu (Debye): 3.4273
Isotropic polarizability alpha (Bohr^3): 85.36
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1277.1581
Zero-point vibrational energy (Hartree): 0.170871
Internal energy at 0 K (Hartree): -403.198244
Internal energy at 298.15 K (Hartree): -403.188979
Enthalpy at 298.15 K (Hartree): -403.188035
Free energy at 298.15 K (Hartree): -403.232589
Heat capacity at 298.15 K (cal/mol K): 34.108
Atomization energy at 0 K (kcal/mol): -1957.449692073
Atomization energy at 298.15 K (kcal/mol): -1969.4112686311
Atomization enthalpy at 298.15 K (kcal/mol): -1980.673172654
Atomization free energy at 298.15 K (kcal/mol): -1822.753002696