Molecule SMILES: CC(O)C(C)(C)C1CO1
Rotational constants A, B, C (GHz): 2.38006, 1.29006, 1.05495
Dipole moment mu (Debye): 1.0294
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1262.05
Zero-point vibrational energy (Hartree): 0.202806
Internal energy at 0 K (Hartree): -425.407305
Internal energy at 298.15 K (Hartree): -425.396688
Enthalpy at 298.15 K (Hartree): -425.395744
Free energy at 298.15 K (Hartree): -425.442173
Heat capacity at 298.15 K (cal/mol K): 40.147
Atomization energy at 0 K (kcal/mol): -2100.2230497891
Atomization energy at 298.15 K (kcal/mol): -2114.0018924111
Atomization enthalpy at 298.15 K (kcal/mol): -2127.042784449
Atomization free energy at 298.15 K (kcal/mol): -1945.8501882081