Molecule SMILES: OC1CC2(CC2)C1O
Rotational constants A, B, C (GHz): 3.15712, 1.86337, 1.53065
Dipole moment mu (Debye): 2.1145
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 895.8581
Zero-point vibrational energy (Hartree): 0.15343
Internal energy at 0 K (Hartree): -384.907664
Internal energy at 298.15 K (Hartree): -384.899789
Enthalpy at 298.15 K (Hartree): -384.898844
Free energy at 298.15 K (Hartree): -384.939585
Heat capacity at 298.15 K (cal/mol K): 30.578
Atomization energy at 0 K (kcal/mol): -1691.2271162961
Atomization energy at 298.15 K (kcal/mol): -1702.2831973671
Atomization enthalpy at 298.15 K (kcal/mol): -1712.35910938
Atomization free energy at 298.15 K (kcal/mol): -1570.874027641