Molecule SMILES: CCC1CC1C(O)C=O
Rotational constants A, B, C (GHz): 3.73328, 0.8061, 0.72056
Dipole moment mu (Debye): 2.384
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1615.4573
Zero-point vibrational energy (Hartree): 0.180177
Internal energy at 0 K (Hartree): -424.224632
Internal energy at 298.15 K (Hartree): -424.214522
Enthalpy at 298.15 K (Hartree): -424.213578
Free energy at 298.15 K (Hartree): -424.260625
Heat capacity at 298.15 K (cal/mol K): 36.501
Atomization energy at 0 K (kcal/mol): -1985.9367181461
Atomization energy at 298.15 K (kcal/mol): -1998.2566023431
Atomization enthalpy at 298.15 K (kcal/mol): -2010.111502371
Atomization free energy at 298.15 K (kcal/mol): -1845.6407659621