Molecule SMILES: OC1CC2CC1O2
Rotational constants A, B, C (GHz): 4.97197, 2.70748, 2.50032
Dipole moment mu (Debye): 2.0761
Isotropic polarizability alpha (Bohr^3): 55.65
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 603.0496
Zero-point vibrational energy (Hartree): 0.1273
Internal energy at 0 K (Hartree): -345.629039
Internal energy at 298.15 K (Hartree): -345.623516
Enthalpy at 298.15 K (Hartree): -345.622572
Free energy at 298.15 K (Hartree): -345.658078
Heat capacity at 298.15 K (cal/mol K): 22.389
Atomization energy at 0 K (kcal/mol): -1420.578092033
Atomization energy at 298.15 K (kcal/mol): -1430.443788531
Atomization enthalpy at 298.15 K (kcal/mol): -1438.741967547
Atomization free energy at 298.15 K (kcal/mol): -1320.914602617