Molecule SMILES: O=CC1C2CN2C1C=O
Rotational constants A, B, C (GHz): 2.06546, 1.97029, 1.29571
Dipole moment mu (Debye): 2.8553
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 989.1057
Zero-point vibrational energy (Hartree): 0.122664
Internal energy at 0 K (Hartree): -437.842396
Internal energy at 298.15 K (Hartree): -437.834267
Enthalpy at 298.15 K (Hartree): -437.833323
Free energy at 298.15 K (Hartree): -437.875747
Heat capacity at 298.15 K (cal/mol K): 29.255
Atomization energy at 0 K (kcal/mol): -1598.1612565061
Atomization energy at 298.15 K (kcal/mol): -1607.2808448031
Atomization enthalpy at 298.15 K (kcal/mol): -1616.170764806
Atomization free energy at 298.15 K (kcal/mol): -1489.326723055