Molecule SMILES: CC(C)C1C=CNC1=O
Rotational constants A, B, C (GHz): 2.50672, 1.44819, 0.96946
Dipole moment mu (Debye): 3.0752
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1235.4338
Zero-point vibrational energy (Hartree): 0.170877
Internal energy at 0 K (Hartree): -403.202889
Internal energy at 298.15 K (Hartree): -403.193763
Enthalpy at 298.15 K (Hartree): -403.192819
Free energy at 298.15 K (Hartree): -403.236841
Heat capacity at 298.15 K (cal/mol K): 34.586
Atomization energy at 0 K (kcal/mol): -1960.3644713781
Atomization energy at 298.15 K (kcal/mol): -1972.4132716871
Atomization enthalpy at 298.15 K (kcal/mol): -1983.67517571
Atomization free energy at 298.15 K (kcal/mol): -1825.4211709641