Molecule SMILES: CC(=O)C1CC1CCO
Rotational constants A, B, C (GHz): 3.09086, 0.80531, 0.72267
Dipole moment mu (Debye): 2.7946
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1638.9184
Zero-point vibrational energy (Hartree): 0.180504
Internal energy at 0 K (Hartree): -424.234451
Internal energy at 298.15 K (Hartree): -424.224117
Enthalpy at 298.15 K (Hartree): -424.223173
Free energy at 298.15 K (Hartree): -424.270679
Heat capacity at 298.15 K (cal/mol K): 36.921
Atomization energy at 0 K (kcal/mol): -1992.098229017
Atomization energy at 298.15 K (kcal/mol): -2004.277551198
Atomization enthalpy at 298.15 K (kcal/mol): -2016.132451226
Atomization free energy at 298.15 K (kcal/mol): -1851.9497414481