Molecule SMILES: CC1OCC(O)C2CC12
Rotational constants A, B, C (GHz): 2.83426, 1.42324, 1.13438
Dipole moment mu (Debye): 1.9944
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1148.6198
Zero-point vibrational energy (Hartree): 0.183425
Internal energy at 0 K (Hartree): -424.220485
Internal energy at 298.15 K (Hartree): -424.211841
Enthalpy at 298.15 K (Hartree): -424.210897
Free energy at 298.15 K (Hartree): -424.253489
Heat capacity at 298.15 K (cal/mol K): 33.898
Atomization energy at 0 K (kcal/mol): -1983.3344383231
Atomization energy at 298.15 K (kcal/mol): -1996.5742507141
Atomization enthalpy at 298.15 K (kcal/mol): -2008.429150742
Atomization free energy at 298.15 K (kcal/mol): -1841.162861738