Molecule SMILES: CC1C(O)C2(CC2)C1O
Rotational constants A, B, C (GHz): 1.96427, 1.76072, 1.15616
Dipole moment mu (Debye): 1.0352
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1143.3078
Zero-point vibrational energy (Hartree): 0.181306
Internal energy at 0 K (Hartree): -424.198368
Internal energy at 298.15 K (Hartree): -424.188818
Enthalpy at 298.15 K (Hartree): -424.187873
Free energy at 298.15 K (Hartree): -424.232285
Heat capacity at 298.15 K (cal/mol K): 36.629
Atomization energy at 0 K (kcal/mol): -1969.4558217701
Atomization energy at 298.15 K (kcal/mol): -1982.1271110071
Atomization enthalpy at 298.15 K (kcal/mol): -1993.981383526
Atomization free energy at 298.15 K (kcal/mol): -1827.857160902