Molecule SMILES: CC(=O)C1(CCC1)O
Rotational constants A, B, C (GHz): 3.05213, 1.89382, 1.48534
Dipole moment mu (Debye): 2.7097
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 919.305
Zero-point vibrational energy (Hartree): 0.151581
Internal energy at 0 K (Hartree): -384.951003
Internal energy at 298.15 K (Hartree): -384.942379
Enthalpy at 298.15 K (Hartree): -384.941435
Free energy at 298.15 K (Hartree): -384.984335
Heat capacity at 298.15 K (cal/mol K): 31.893
Atomization energy at 0 K (kcal/mol): -1718.4227288471
Atomization energy at 298.15 K (kcal/mol): -1729.008805677
Atomization enthalpy at 298.15 K (kcal/mol): -1739.085345199
Atomization free energy at 298.15 K (kcal/mol): -1598.955055391