Molecule SMILES: O=C1CC2CC2C(=O)C1
Rotational constants A, B, C (GHz): 2.40383, 1.67052, 1.16352
Dipole moment mu (Debye): 3.0216
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1054.799
Zero-point vibrational energy (Hartree): 0.136412
Internal energy at 0 K (Hartree): -421.86737
Internal energy at 298.15 K (Hartree): -421.859662
Enthalpy at 298.15 K (Hartree): -421.858718
Free energy at 298.15 K (Hartree): -421.900186
Heat capacity at 298.15 K (cal/mol K): 29.501
Atomization energy at 0 K (kcal/mol): -1762.4368376161
Atomization energy at 298.15 K (kcal/mol): -1772.7097874551
Atomization enthalpy at 298.15 K (kcal/mol): -1782.192703463
Atomization free energy at 298.15 K (kcal/mol): -1646.889212883