Molecule SMILES: CC1C2CC(O)CC12O
Rotational constants A, B, C (GHz): 2.27735, 1.4769, 1.25782
Dipole moment mu (Debye): 0.8964
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1125.0098
Zero-point vibrational energy (Hartree): 0.182444
Internal energy at 0 K (Hartree): -424.220916
Internal energy at 298.15 K (Hartree): -424.211791
Enthalpy at 298.15 K (Hartree): -424.210847
Free energy at 298.15 K (Hartree): -424.254123
Heat capacity at 298.15 K (cal/mol K): 35.69
Atomization energy at 0 K (kcal/mol): -1983.6048947021
Atomization energy at 298.15 K (kcal/mol): -1996.5428752641
Atomization enthalpy at 298.15 K (kcal/mol): -2008.397775292
Atomization free energy at 298.15 K (kcal/mol): -1841.5607024441