Molecule SMILES: OC1C(=O)C2CCC12O
Rotational constants A, B, C (GHz): 2.20699, 1.7192, 1.31692
Dipole moment mu (Debye): 1.8992
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1016.1829
Zero-point vibrational energy (Hartree): 0.134019
Internal energy at 0 K (Hartree): -458.944061
Internal energy at 298.15 K (Hartree): -458.935415
Enthalpy at 298.15 K (Hartree): -458.934471
Free energy at 298.15 K (Hartree): -458.977256
Heat capacity at 298.15 K (cal/mol K): 32.382
Atomization energy at 0 K (kcal/mol): -1673.8852775721
Atomization energy at 298.15 K (kcal/mol): -1683.56899646
Atomization enthalpy at 298.15 K (kcal/mol): -1693.051912468
Atomization free energy at 298.15 K (kcal/mol): -1558.3194550781