Molecule SMILES: COC1C2CCC12O
Rotational constants A, B, C (GHz): 3.39763, 1.6902, 1.4001
Dipole moment mu (Debye): 1.1223
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 953.703
Zero-point vibrational energy (Hartree): 0.152641
Internal energy at 0 K (Hartree): -384.891906
Internal energy at 298.15 K (Hartree): -384.883665
Enthalpy at 298.15 K (Hartree): -384.882721
Free energy at 298.15 K (Hartree): -384.924358
Heat capacity at 298.15 K (cal/mol K): 30.599
Atomization energy at 0 K (kcal/mol): -1681.3388294741
Atomization energy at 298.15 K (kcal/mol): -1692.165242251
Atomization enthalpy at 298.15 K (kcal/mol): -1702.241781773
Atomization free energy at 298.15 K (kcal/mol): -1561.3189480981