Molecule SMILES: CC1(O)CC(N)=CC1=O
Rotational constants A, B, C (GHz): 2.61794, 1.38641, 1.11752
Dipole moment mu (Debye): 5.635
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1137.182
Zero-point vibrational energy (Hartree): 0.147109
Internal energy at 0 K (Hartree): -439.139112
Internal energy at 298.15 K (Hartree): -439.130071
Enthalpy at 298.15 K (Hartree): -439.129127
Free energy at 298.15 K (Hartree): -439.172468
Heat capacity at 298.15 K (cal/mol K): 34.715
Atomization energy at 0 K (kcal/mol): -1784.0105970361
Atomization energy at 298.15 K (kcal/mol): -1794.3350026131
Atomization enthalpy at 298.15 K (kcal/mol): -1804.410914626
Atomization free energy at 298.15 K (kcal/mol): -1661.8082393581