Molecule SMILES: OC1C(=O)CC11CCO1
Rotational constants A, B, C (GHz): 3.09093, 1.31295, 1.11558
Dipole moment mu (Debye): 1.9454
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1107.6803
Zero-point vibrational energy (Hartree): 0.13412
Internal energy at 0 K (Hartree): -458.943125
Internal energy at 298.15 K (Hartree): -458.934641
Enthalpy at 298.15 K (Hartree): -458.933697
Free energy at 298.15 K (Hartree): -458.976557
Heat capacity at 298.15 K (cal/mol K): 31.29
Atomization energy at 0 K (kcal/mol): -1673.2979291481
Atomization energy at 298.15 K (kcal/mol): -1683.083304494
Atomization enthalpy at 298.15 K (kcal/mol): -1692.566220502
Atomization free energy at 298.15 K (kcal/mol): -1557.880826287