Molecule SMILES: OC12CC1(CC2)C1CO1
Rotational constants A, B, C (GHz): 2.9141, 1.26598, 1.1461
Dipole moment mu (Debye): 2.7657
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1153.4066
Zero-point vibrational energy (Hartree): 0.15843
Internal energy at 0 K (Hartree): -422.968957
Internal energy at 298.15 K (Hartree): -422.960491
Enthalpy at 298.15 K (Hartree): -422.959547
Free energy at 298.15 K (Hartree): -423.002099
Heat capacity at 298.15 K (cal/mol K): 32.491
Atomization energy at 0 K (kcal/mol): -1825.8409744851
Atomization energy at 298.15 K (kcal/mol): -1837.4153779901
Atomization enthalpy at 298.15 K (kcal/mol): -1848.084286008
Atomization free energy at 298.15 K (kcal/mol): -1697.126955914