Molecule SMILES: CCCC(C)(OC)C=O
Rotational constants A, B, C (GHz): 2.16881, 1.02957, 0.85264
Dipole moment mu (Debye): 1.7968
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1515.7315
Zero-point vibrational energy (Hartree): 0.201347
Internal energy at 0 K (Hartree): -425.433939
Internal energy at 298.15 K (Hartree): -425.422434
Enthalpy at 298.15 K (Hartree): -425.42149
Free energy at 298.15 K (Hartree): -425.471077
Heat capacity at 298.15 K (cal/mol K): 40.508
Atomization energy at 0 K (kcal/mol): -2116.9361244951
Atomization energy at 298.15 K (kcal/mol): -2130.1577391251
Atomization enthalpy at 298.15 K (kcal/mol): -2143.1986311631
Atomization free energy at 298.15 K (kcal/mol): -1963.987708344