Molecule SMILES: CC1C2CCC(O)C12O
Rotational constants A, B, C (GHz): 1.80178, 1.71123, 1.51669
Dipole moment mu (Debye): 1.6076
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1075.6932
Zero-point vibrational energy (Hartree): 0.182554
Internal energy at 0 K (Hartree): -424.220108
Internal energy at 298.15 K (Hartree): -424.210875
Enthalpy at 298.15 K (Hartree): -424.209931
Free energy at 298.15 K (Hartree): -424.253538
Heat capacity at 298.15 K (cal/mol K): 35.706
Atomization energy at 0 K (kcal/mol): -1983.0978674301
Atomization energy at 298.15 K (kcal/mol): -1995.9680770201
Atomization enthalpy at 298.15 K (kcal/mol): -2007.822977048
Atomization free energy at 298.15 K (kcal/mol): -1841.1936096791