Molecule SMILES: CC(C)C1CC(=O)C1O
Rotational constants A, B, C (GHz): 2.39997, 1.27631, 0.98402
Dipole moment mu (Debye): 2.0806
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1282.4185
Zero-point vibrational energy (Hartree): 0.180127
Internal energy at 0 K (Hartree): -424.23664
Internal energy at 298.15 K (Hartree): -424.226667
Enthalpy at 298.15 K (Hartree): -424.225723
Free energy at 298.15 K (Hartree): -424.271448
Heat capacity at 298.15 K (cal/mol K): 36.999
Atomization energy at 0 K (kcal/mol): -1993.4718462181
Atomization energy at 298.15 K (kcal/mol): -2005.8776991481
Atomization enthalpy at 298.15 K (kcal/mol): -2017.7325991761
Atomization free energy at 298.15 K (kcal/mol): -1852.4322958691