Molecule SMILES: C1C(=O)C=CC(=O)CN1
Rotational constants A, B, C (GHz): 3.11614, 1.28085, 0.94614
Dipole moment mu (Debye): 0.9205
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0992
HOMO-LUMO gap (Hartree): 0.1302
Electronic spatial extent r2 (Bohr^2): 1174.2103
Zero-point vibrational energy (Hartree): 0.125282
Internal energy at 0 K (Hartree): -437.911641
Internal energy at 298.15 K (Hartree): -437.903606
Enthalpy at 298.15 K (Hartree): -437.902662
Free energy at 298.15 K (Hartree): -437.945697
Heat capacity at 298.15 K (cal/mol K): 29.5
Atomization energy at 0 K (kcal/mol): -1641.613117211
Atomization energy at 298.15 K (kcal/mol): -1650.7916913541
Atomization enthalpy at 298.15 K (kcal/mol): -1659.6816113571
Atomization free energy at 298.15 K (kcal/mol): -1533.220977605