Molecule SMILES: CC(=O)CC1(CCC1)O
Rotational constants A, B, C (GHz): 2.92556, 1.13909, 0.98905
Dipole moment mu (Debye): 2.5834
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1295.8185
Zero-point vibrational energy (Hartree): 0.180142
Internal energy at 0 K (Hartree): -424.241066
Internal energy at 298.15 K (Hartree): -424.231248
Enthalpy at 298.15 K (Hartree): -424.230304
Free energy at 298.15 K (Hartree): -424.275984
Heat capacity at 298.15 K (cal/mol K): 36.616
Atomization energy at 0 K (kcal/mol): -1996.249201052
Atomization energy at 298.15 K (kcal/mol): -2008.7523178771
Atomization enthalpy at 298.15 K (kcal/mol): -2020.607217905
Atomization free energy at 298.15 K (kcal/mol): -1855.2786766931