Molecule SMILES: OC1C(=O)CC2CC12O
Rotational constants A, B, C (GHz): 2.51339, 1.68266, 1.2131
Dipole moment mu (Debye): 1.5518
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1025.2437
Zero-point vibrational energy (Hartree): 0.135103
Internal energy at 0 K (Hartree): -458.972506
Internal energy at 298.15 K (Hartree): -458.964372
Enthalpy at 298.15 K (Hartree): -458.963427
Free energy at 298.15 K (Hartree): -459.004892
Heat capacity at 298.15 K (cal/mol K): 31.803
Atomization energy at 0 K (kcal/mol): -1691.7347710771
Atomization energy at 298.15 K (kcal/mol): -1701.739774573
Atomization enthalpy at 298.15 K (kcal/mol): -1711.222063072
Atomization free energy at 298.15 K (kcal/mol): -1575.661293802