Molecule SMILES: CC(CO)C12CCC1O2
Rotational constants A, B, C (GHz): 3.38528, 1.03315, 0.90487
Dipole moment mu (Debye): 1.5366
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1354.1074
Zero-point vibrational energy (Hartree): 0.180996
Internal energy at 0 K (Hartree): -424.188076
Internal energy at 298.15 K (Hartree): -424.178511
Enthalpy at 298.15 K (Hartree): -424.177567
Free energy at 298.15 K (Hartree): -424.222733
Heat capacity at 298.15 K (cal/mol K): 35.596
Atomization energy at 0 K (kcal/mol): -1962.9974991421
Atomization energy at 298.15 K (kcal/mol): -1975.6593757441
Atomization enthalpy at 298.15 K (kcal/mol): -1987.514275772
Atomization free energy at 298.15 K (kcal/mol): -1821.863194934