Molecule SMILES: CC1CC(=O)C1CCO
Rotational constants A, B, C (GHz): 2.49522, 1.0195, 0.80096
Dipole moment mu (Debye): 2.0642
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1478.3959
Zero-point vibrational energy (Hartree): 0.180425
Internal energy at 0 K (Hartree): -424.233967
Internal energy at 298.15 K (Hartree): -424.223845
Enthalpy at 298.15 K (Hartree): -424.222901
Free energy at 298.15 K (Hartree): -424.269782
Heat capacity at 298.15 K (cal/mol K): 36.463
Atomization energy at 0 K (kcal/mol): -1991.7945146611
Atomization energy at 298.15 K (kcal/mol): -2004.10686875
Atomization enthalpy at 298.15 K (kcal/mol): -2015.961768778
Atomization free energy at 298.15 K (kcal/mol): -1851.3868658751