Molecule SMILES: COC(C)C(C)(C)C=O
Rotational constants A, B, C (GHz): 2.57544, 1.09425, 0.95871
Dipole moment mu (Debye): 2.9554
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1369.5396
Zero-point vibrational energy (Hartree): 0.200955
Internal energy at 0 K (Hartree): -425.434672
Internal energy at 298.15 K (Hartree): -425.423137
Enthalpy at 298.15 K (Hartree): -425.422192
Free energy at 298.15 K (Hartree): -425.471466
Heat capacity at 298.15 K (cal/mol K): 41.03
Atomization energy at 0 K (kcal/mol): -2117.396088592
Atomization energy at 298.15 K (kcal/mol): -2130.5988779521
Atomization enthalpy at 298.15 K (kcal/mol): -2143.639142481
Atomization free energy at 298.15 K (kcal/mol): -1964.231809345