Molecule SMILES: C1CC(C1)(CCC=O)O
Rotational constants A, B, C (GHz): 3.27155, 0.80152, 0.74093
Dipole moment mu (Debye): 1.8107
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1588.6226
Zero-point vibrational energy (Hartree): 0.180126
Internal energy at 0 K (Hartree): -424.226491
Internal energy at 298.15 K (Hartree): -424.21656
Enthalpy at 298.15 K (Hartree): -424.215616
Free energy at 298.15 K (Hartree): -424.262347
Heat capacity at 298.15 K (cal/mol K): 36.037
Atomization energy at 0 K (kcal/mol): -1987.1032573771
Atomization energy at 298.15 K (kcal/mol): -1999.5354656851
Atomization enthalpy at 298.15 K (kcal/mol): -2011.390365713
Atomization free energy at 298.15 K (kcal/mol): -1846.72133646