Molecule SMILES: CC1C(C)(C)C1(O)C=O
Rotational constants A, B, C (GHz): 2.08184, 1.37136, 1.14608
Dipole moment mu (Debye): 2.5799
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1222.0161
Zero-point vibrational energy (Hartree): 0.178805
Internal energy at 0 K (Hartree): -424.236761
Internal energy at 298.15 K (Hartree): -424.226265
Enthalpy at 298.15 K (Hartree): -424.22532
Free energy at 298.15 K (Hartree): -424.271598
Heat capacity at 298.15 K (cal/mol K): 38.741
Atomization energy at 0 K (kcal/mol): -1993.5477748071
Atomization energy at 298.15 K (kcal/mol): -2005.6254405301
Atomization enthalpy at 298.15 K (kcal/mol): -2017.4797130491
Atomization free energy at 298.15 K (kcal/mol): -1852.5264222191