Molecule SMILES: CC1C2C1(O)CC21CO1
Rotational constants A, B, C (GHz): 3.20199, 1.23309, 1.02668
Dipole moment mu (Debye): 3.0073
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1205.7537
Zero-point vibrational energy (Hartree): 0.157277
Internal energy at 0 K (Hartree): -422.970376
Internal energy at 298.15 K (Hartree): -422.961665
Enthalpy at 298.15 K (Hartree): -422.960721
Free energy at 298.15 K (Hartree): -423.003283
Heat capacity at 298.15 K (cal/mol K): 33.686
Atomization energy at 0 K (kcal/mol): -1826.7314097561
Atomization energy at 298.15 K (kcal/mol): -1838.152073556
Atomization enthalpy at 298.15 K (kcal/mol): -1848.820981574
Atomization free energy at 298.15 K (kcal/mol): -1697.86992657