Molecule SMILES: CC1(O)CN2C1CC2=O
Rotational constants A, B, C (GHz): 3.21961, 1.29263, 1.26107
Dipole moment mu (Debye): 3.6031
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1069.0475
Zero-point vibrational energy (Hartree): 0.146613
Internal energy at 0 K (Hartree): -439.074971
Internal energy at 298.15 K (Hartree): -439.066634
Enthalpy at 298.15 K (Hartree): -439.06569
Free energy at 298.15 K (Hartree): -439.107682
Heat capacity at 298.15 K (cal/mol K): 32.259
Atomization energy at 0 K (kcal/mol): -1743.761542267
Atomization energy at 298.15 K (kcal/mol): -1754.52771418
Atomization enthalpy at 298.15 K (kcal/mol): -1764.603626193
Atomization free energy at 298.15 K (kcal/mol): -1621.154441284