Molecule SMILES: CC(C)C1(O)CC1(C)O
Rotational constants A, B, C (GHz): 2.38015, 1.21987, 1.11572
Dipole moment mu (Debye): 2.3379
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1276.9063
Zero-point vibrational energy (Hartree): 0.202004
Internal energy at 0 K (Hartree): -425.420286
Internal energy at 298.15 K (Hartree): -425.409459
Enthalpy at 298.15 K (Hartree): -425.408515
Free energy at 298.15 K (Hartree): -425.455117
Heat capacity at 298.15 K (cal/mol K): 41.498
Atomization energy at 0 K (kcal/mol): -2108.368744118
Atomization energy at 298.15 K (kcal/mol): -2122.0158098501
Atomization enthalpy at 298.15 K (kcal/mol): -2135.0567018881
Atomization free energy at 298.15 K (kcal/mol): -1953.972664704