Molecule SMILES: OC1CN2CC2(C1)C=O
Rotational constants A, B, C (GHz): 3.21768, 1.25728, 1.11196
Dipole moment mu (Debye): 3.591
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1125.6883
Zero-point vibrational energy (Hartree): 0.147745
Internal energy at 0 K (Hartree): -439.075669
Internal energy at 298.15 K (Hartree): -439.06754
Enthalpy at 298.15 K (Hartree): -439.066596
Free energy at 298.15 K (Hartree): -439.108278
Heat capacity at 298.15 K (cal/mol K): 31.258
Atomization energy at 0 K (kcal/mol): -1744.199543549
Atomization energy at 298.15 K (kcal/mol): -1755.096237334
Atomization enthalpy at 298.15 K (kcal/mol): -1765.172149347
Atomization free energy at 298.15 K (kcal/mol): -1621.528436648