Molecule SMILES: O=CCN1C2CC1C2=O
Rotational constants A, B, C (GHz): 3.26371, 1.10239, 0.94886
Dipole moment mu (Debye): 3.6617
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1224.5257
Zero-point vibrational energy (Hartree): 0.122237
Internal energy at 0 K (Hartree): -437.824792
Internal energy at 298.15 K (Hartree): -437.81667
Enthalpy at 298.15 K (Hartree): -437.815725
Free energy at 298.15 K (Hartree): -437.858636
Heat capacity at 298.15 K (cal/mol K): 29.4
Atomization energy at 0 K (kcal/mol): -1587.11458807
Atomization energy at 298.15 K (kcal/mol): -1596.2385689301
Atomization enthalpy at 298.15 K (kcal/mol): -1605.127861424
Atomization free energy at 298.15 K (kcal/mol): -1478.589416556