Molecule SMILES: CCOC(C)C(C)C=O
Rotational constants A, B, C (GHz): 3.22148, 0.81111, 0.68615
Dipole moment mu (Debye): 3.1033
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1697.9015
Zero-point vibrational energy (Hartree): 0.201313
Internal energy at 0 K (Hartree): -425.438981
Internal energy at 298.15 K (Hartree): -425.427416
Enthalpy at 298.15 K (Hartree): -425.426472
Free energy at 298.15 K (Hartree): -425.477043
Heat capacity at 298.15 K (cal/mol K): 40.152
Atomization energy at 0 K (kcal/mol): -2120.1000248731
Atomization energy at 298.15 K (kcal/mol): -2133.283988963
Atomization enthalpy at 298.15 K (kcal/mol): -2146.324881001
Atomization free energy at 298.15 K (kcal/mol): -1967.7314270381