Molecule SMILES: CC1OCC2CC12O
Rotational constants A, B, C (GHz): 2.57518, 2.48241, 1.6219
Dipole moment mu (Debye): 1.2884
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 855.7224
Zero-point vibrational energy (Hartree): 0.153766
Internal energy at 0 K (Hartree): -384.932626
Internal energy at 298.15 K (Hartree): -384.92498
Enthalpy at 298.15 K (Hartree): -384.924036
Free energy at 298.15 K (Hartree): -384.963979
Heat capacity at 298.15 K (cal/mol K): 29.852
Atomization energy at 0 K (kcal/mol): -1706.8909959541
Atomization energy at 298.15 K (kcal/mol): -1718.090776586
Atomization enthalpy at 298.15 K (kcal/mol): -1728.167316108
Atomization free energy at 298.15 K (kcal/mol): -1586.181482187