Molecule SMILES: CC1CC2OC12C1CO1
Rotational constants A, B, C (GHz): 2.68344, 1.38243, 1.16319
Dipole moment mu (Debye): 0.4979
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1136.1084
Zero-point vibrational energy (Hartree): 0.157895
Internal energy at 0 K (Hartree): -422.96682
Internal energy at 298.15 K (Hartree): -422.958338
Enthalpy at 298.15 K (Hartree): -422.957394
Free energy at 298.15 K (Hartree): -423.00022
Heat capacity at 298.15 K (cal/mol K): 31.977
Atomization energy at 0 K (kcal/mol): -1824.4999877521
Atomization energy at 298.15 K (kcal/mol): -1836.0643511131
Atomization enthalpy at 298.15 K (kcal/mol): -1846.7332591311
Atomization free energy at 298.15 K (kcal/mol): -1695.947866503