Molecule SMILES: CC1C2CCC(O)C1O2
Rotational constants A, B, C (GHz): 2.11104, 1.69842, 1.49952
Dipole moment mu (Debye): 1.8533
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1041.4722
Zero-point vibrational energy (Hartree): 0.184002
Internal energy at 0 K (Hartree): -424.216096
Internal energy at 298.15 K (Hartree): -424.207572
Enthalpy at 298.15 K (Hartree): -424.206627
Free energy at 298.15 K (Hartree): -424.248964
Heat capacity at 298.15 K (cal/mol K): 33.209
Atomization energy at 0 K (kcal/mol): -1980.5803013221
Atomization energy at 298.15 K (kcal/mol): -1993.8954147931
Atomization enthalpy at 298.15 K (kcal/mol): -2005.7496873121
Atomization free energy at 298.15 K (kcal/mol): -1838.3233835131