Molecule SMILES: OC1C2COC12C1CC1
Rotational constants A, B, C (GHz): 3.1447, 1.28007, 1.14622
Dipole moment mu (Debye): 1.7261
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1143.6115
Zero-point vibrational energy (Hartree): 0.159118
Internal energy at 0 K (Hartree): -422.961622
Internal energy at 298.15 K (Hartree): -422.953398
Enthalpy at 298.15 K (Hartree): -422.952454
Free energy at 298.15 K (Hartree): -422.99454
Heat capacity at 298.15 K (cal/mol K): 31.928
Atomization energy at 0 K (kcal/mol): -1821.23819597
Atomization energy at 298.15 K (kcal/mol): -1832.964456653
Atomization enthalpy at 298.15 K (kcal/mol): -1843.633364671
Atomization free energy at 298.15 K (kcal/mol): -1692.383615383