Molecule SMILES: CC1(C)CC1C(=O)CO
Rotational constants A, B, C (GHz): 3.25789, 0.90933, 0.86168
Dipole moment mu (Debye): 3.4633
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1461.2673
Zero-point vibrational energy (Hartree): 0.180028
Internal energy at 0 K (Hartree): -424.243272
Internal energy at 298.15 K (Hartree): -424.233233
Enthalpy at 298.15 K (Hartree): -424.232289
Free energy at 298.15 K (Hartree): -424.278201
Heat capacity at 298.15 K (cal/mol K): 37.317
Atomization energy at 0 K (kcal/mol): -1997.6334859061
Atomization energy at 298.15 K (kcal/mol): -2009.9979232421
Atomization enthalpy at 298.15 K (kcal/mol): -2021.85282327
Atomization free energy at 298.15 K (kcal/mol): -1856.6698641461