Molecule SMILES: CC1CCC(O)CC1=O
Rotational constants A, B, C (GHz): 2.36901, 1.46456, 1.11154
Dipole moment mu (Debye): 2.6073
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1180.2212
Zero-point vibrational energy (Hartree): 0.182861
Internal energy at 0 K (Hartree): -424.270897
Internal energy at 298.15 K (Hartree): -424.261824
Enthalpy at 298.15 K (Hartree): -424.260879
Free energy at 298.15 K (Hartree): -424.304481
Heat capacity at 298.15 K (cal/mol K): 34.834
Atomization energy at 0 K (kcal/mol): -2014.9684220311
Atomization energy at 298.15 K (kcal/mol): -2027.9390330611
Atomization enthalpy at 298.15 K (kcal/mol): -2039.79330558
Atomization free energy at 298.15 K (kcal/mol): -1873.1608006661