Molecule SMILES: CC1C2CC1(CO)O2
Rotational constants A, B, C (GHz): 3.59176, 1.6396, 1.40422
Dipole moment mu (Debye): 2.2689
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 950.9356
Zero-point vibrational energy (Hartree): 0.152957
Internal energy at 0 K (Hartree): -384.869292
Internal energy at 298.15 K (Hartree): -384.861394
Enthalpy at 298.15 K (Hartree): -384.86045
Free energy at 298.15 K (Hartree): -384.901408
Heat capacity at 298.15 K (cal/mol K): 30.053
Atomization energy at 0 K (kcal/mol): -1667.148340948
Atomization energy at 298.15 K (kcal/mol): -1678.1899893121
Atomization enthalpy at 298.15 K (kcal/mol): -1688.266528834
Atomization free energy at 298.15 K (kcal/mol): -1546.9176165481