Molecule SMILES: CC1CC2(OC12)C1CO1
Rotational constants A, B, C (GHz): 4.82436, 1.01704, 0.97089
Dipole moment mu (Debye): 2.1032
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1279.7546
Zero-point vibrational energy (Hartree): 0.157981
Internal energy at 0 K (Hartree): -422.966245
Internal energy at 298.15 K (Hartree): -422.957805
Enthalpy at 298.15 K (Hartree): -422.956861
Free energy at 298.15 K (Hartree): -422.999554
Heat capacity at 298.15 K (cal/mol K): 31.842
Atomization energy at 0 K (kcal/mol): -1824.1391700771
Atomization energy at 298.15 K (kcal/mol): -1835.729888816
Atomization enthalpy at 298.15 K (kcal/mol): -1846.398796834
Atomization free energy at 298.15 K (kcal/mol): -1695.529945509