Molecule SMILES: CC1C2CC1(O)C(C)O2
Rotational constants A, B, C (GHz): 2.27022, 1.64857, 1.37304
Dipole moment mu (Debye): 1.2881
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1076.7768
Zero-point vibrational energy (Hartree): 0.181856
Internal energy at 0 K (Hartree): -424.208855
Internal energy at 298.15 K (Hartree): -424.199933
Enthalpy at 298.15 K (Hartree): -424.198988
Free energy at 298.15 K (Hartree): -424.241667
Heat capacity at 298.15 K (cal/mol K): 35.074
Atomization energy at 0 K (kcal/mol): -1976.0365086531
Atomization energy at 298.15 K (kcal/mol): -1989.1018735421
Atomization enthalpy at 298.15 K (kcal/mol): -2000.956146061
Atomization free energy at 298.15 K (kcal/mol): -1833.7444503401