Molecule SMILES: COCC1N2CC2C1=O
Rotational constants A, B, C (GHz): 3.07609, 1.06775, 0.87172
Dipole moment mu (Debye): 2.9973
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1349.989
Zero-point vibrational energy (Hartree): 0.146258
Internal energy at 0 K (Hartree): -439.033456
Internal energy at 298.15 K (Hartree): -439.024597
Enthalpy at 298.15 K (Hartree): -439.023652
Free energy at 298.15 K (Hartree): -439.068031
Heat capacity at 298.15 K (cal/mol K): 31.6
Atomization energy at 0 K (kcal/mol): -1717.710506132
Atomization energy at 298.15 K (kcal/mol): -1728.149118347
Atomization enthalpy at 298.15 K (kcal/mol): -1738.224402851
Atomization free energy at 298.15 K (kcal/mol): -1596.2730819251