Molecule SMILES: N=C1CC2(CC2C=O)O1
Rotational constants A, B, C (GHz): 3.8964, 0.95255, 0.87843
Dipole moment mu (Debye): 2.7349
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1311.672
Zero-point vibrational energy (Hartree): 0.122701
Internal energy at 0 K (Hartree): -437.875511
Internal energy at 298.15 K (Hartree): -437.867377
Enthalpy at 298.15 K (Hartree): -437.866433
Free energy at 298.15 K (Hartree): -437.908786
Heat capacity at 298.15 K (cal/mol K): 30.168
Atomization energy at 0 K (kcal/mol): -1618.9412170411
Atomization energy at 298.15 K (kcal/mol): -1628.057667793
Atomization enthalpy at 298.15 K (kcal/mol): -1636.947587796
Atomization free energy at 298.15 K (kcal/mol): -1510.0589929061