Molecule SMILES: CC12OCC1CC21CC1
Rotational constants A, B, C (GHz): 2.53378, 1.61033, 1.3837
Dipole moment mu (Debye): 1.5762
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1063.3628
Zero-point vibrational energy (Hartree): 0.182132
Internal energy at 0 K (Hartree): -387.049843
Internal energy at 298.15 K (Hartree): -387.0414
Enthalpy at 298.15 K (Hartree): -387.040456
Free energy at 298.15 K (Hartree): -387.082755
Heat capacity at 298.15 K (cal/mol K): 33.255
Atomization energy at 0 K (kcal/mol): -2012.9309003081
Atomization energy at 298.15 K (kcal/mol): -2026.297469517
Atomization enthalpy at 298.15 K (kcal/mol): -2038.152369545
Atomization free energy at 298.15 K (kcal/mol): -1870.957616567