Molecule SMILES: CCOC(=O)C(C)CC
Rotational constants A, B, C (GHz): 3.66492, 0.7469, 0.67996
Dipole moment mu (Debye): 1.7814
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1795.3941
Zero-point vibrational energy (Hartree): 0.202861
Internal energy at 0 K (Hartree): -425.479889
Internal energy at 298.15 K (Hartree): -425.46846
Enthalpy at 298.15 K (Hartree): -425.467516
Free energy at 298.15 K (Hartree): -425.518112
Heat capacity at 298.15 K (cal/mol K): 39.639
Atomization energy at 0 K (kcal/mol): -2145.7701630451
Atomization energy at 298.15 K (kcal/mol): -2159.0394683591
Atomization enthalpy at 298.15 K (kcal/mol): -2172.080360397
Atomization free energy at 298.15 K (kcal/mol): -1993.502594159