Molecule SMILES: OC1CC2CC2(O)C1=O
Rotational constants A, B, C (GHz): 2.39137, 1.75119, 1.2734
Dipole moment mu (Debye): 1.5371
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1008.9506
Zero-point vibrational energy (Hartree): 0.135525
Internal energy at 0 K (Hartree): -458.971132
Internal energy at 298.15 K (Hartree): -458.962868
Enthalpy at 298.15 K (Hartree): -458.961924
Free energy at 298.15 K (Hartree): -459.003758
Heat capacity at 298.15 K (cal/mol K): 31.823
Atomization energy at 0 K (kcal/mol): -1690.8725737111
Atomization energy at 298.15 K (kcal/mol): -1700.7960010371
Atomization enthalpy at 298.15 K (kcal/mol): -1710.2789170451
Atomization free energy at 298.15 K (kcal/mol): -1574.949698596