Molecule SMILES: CC1CCC1C(O)C=O
Rotational constants A, B, C (GHz): 2.99168, 1.06295, 0.86267
Dipole moment mu (Debye): 2.2985
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1377.0479
Zero-point vibrational energy (Hartree): 0.180978
Internal energy at 0 K (Hartree): -424.226374
Internal energy at 298.15 K (Hartree): -424.216796
Enthalpy at 298.15 K (Hartree): -424.215851
Free energy at 298.15 K (Hartree): -424.261099
Heat capacity at 298.15 K (cal/mol K): 35.492
Atomization energy at 0 K (kcal/mol): -1987.0298388241
Atomization energy at 298.15 K (kcal/mol): -1999.6835578091
Atomization enthalpy at 298.15 K (kcal/mol): -2011.537830328
Atomization free energy at 298.15 K (kcal/mol): -1845.9382052281