Molecule SMILES: CC1C(C)C1C(=O)CO
Rotational constants A, B, C (GHz): 2.83031, 0.96853, 0.92906
Dipole moment mu (Debye): 3.6512
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1411.7812
Zero-point vibrational energy (Hartree): 0.179896
Internal energy at 0 K (Hartree): -424.228241
Internal energy at 298.15 K (Hartree): -424.217788
Enthalpy at 298.15 K (Hartree): -424.216844
Free energy at 298.15 K (Hartree): -424.263856
Heat capacity at 298.15 K (cal/mol K): 37.675
Atomization energy at 0 K (kcal/mol): -1988.2013981271
Atomization energy at 298.15 K (kcal/mol): -2000.3060467371
Atomization enthalpy at 298.15 K (kcal/mol): -2012.160946765
Atomization free energy at 298.15 K (kcal/mol): -1847.668247541