Molecule SMILES: CC(=O)CC1CCC1O
Rotational constants A, B, C (GHz): 2.9836, 0.93727, 0.80877
Dipole moment mu (Debye): 2.5761
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1485.6238
Zero-point vibrational energy (Hartree): 0.180226
Internal energy at 0 K (Hartree): -424.236388
Internal energy at 298.15 K (Hartree): -424.226323
Enthalpy at 298.15 K (Hartree): -424.225379
Free energy at 298.15 K (Hartree): -424.272647
Heat capacity at 298.15 K (cal/mol K): 36.321
Atomization energy at 0 K (kcal/mol): -1993.31371395
Atomization energy at 298.15 K (kcal/mol): -2005.661836052
Atomization enthalpy at 298.15 K (kcal/mol): -2017.51673608
Atomization free energy at 298.15 K (kcal/mol): -1853.1846791601