Molecule SMILES: OC1C2C3CC(C3)C12O
Rotational constants A, B, C (GHz): 2.36397, 1.91857, 1.40364
Dipole moment mu (Debye): 0.8316
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 979.9714
Zero-point vibrational energy (Hartree): 0.160565
Internal energy at 0 K (Hartree): -422.968544
Internal energy at 298.15 K (Hartree): -422.960967
Enthalpy at 298.15 K (Hartree): -422.960023
Free energy at 298.15 K (Hartree): -422.999971
Heat capacity at 298.15 K (cal/mol K): 31.354
Atomization energy at 0 K (kcal/mol): -1825.5818132681
Atomization energy at 298.15 K (kcal/mol): -1837.714072274
Atomization enthalpy at 298.15 K (kcal/mol): -1848.382980292
Atomization free energy at 298.15 K (kcal/mol): -1695.791616762