Molecule SMILES: CC1(O)CN2CC2C1=O
Rotational constants A, B, C (GHz): 2.45852, 1.68111, 1.36937
Dipole moment mu (Debye): 2.2666
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1007.3293
Zero-point vibrational energy (Hartree): 0.147184
Internal energy at 0 K (Hartree): -439.081175
Internal energy at 298.15 K (Hartree): -439.072893
Enthalpy at 298.15 K (Hartree): -439.071948
Free energy at 298.15 K (Hartree): -439.113722
Heat capacity at 298.15 K (cal/mol K): 32.163
Atomization energy at 0 K (kcal/mol): -1747.654608103
Atomization energy at 298.15 K (kcal/mol): -1758.455293011
Atomization enthalpy at 298.15 K (kcal/mol): -1768.530577515
Atomization free energy at 298.15 K (kcal/mol): -1624.944595644