Molecule SMILES: NC(=O)C1C=CCC1=O
Rotational constants A, B, C (GHz): 2.62604, 1.55632, 1.03602
Dipole moment mu (Debye): 2.099
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1106.8522
Zero-point vibrational energy (Hartree): 0.124536
Internal energy at 0 K (Hartree): -437.953526
Internal energy at 298.15 K (Hartree): -437.945474
Enthalpy at 298.15 K (Hartree): -437.94453
Free energy at 298.15 K (Hartree): -437.986714
Heat capacity at 298.15 K (cal/mol K): 30.359
Atomization energy at 0 K (kcal/mol): -1667.8963316761
Atomization energy at 298.15 K (kcal/mol): -1677.0642381661
Atomization enthalpy at 298.15 K (kcal/mol): -1685.954158169
Atomization free energy at 298.15 K (kcal/mol): -1558.959514258