Molecule SMILES: CC1OC11CC(CO)C1
Rotational constants A, B, C (GHz): 3.27769, 0.92694, 0.8721
Dipole moment mu (Debye): 2.8142
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1430.9066
Zero-point vibrational energy (Hartree): 0.180582
Internal energy at 0 K (Hartree): -424.196707
Internal energy at 298.15 K (Hartree): -424.187092
Enthalpy at 298.15 K (Hartree): -424.186148
Free energy at 298.15 K (Hartree): -424.231518
Heat capacity at 298.15 K (cal/mol K): 35.728
Atomization energy at 0 K (kcal/mol): -1968.4135293211
Atomization energy at 298.15 K (kcal/mol): -1981.044030473
Atomization enthalpy at 298.15 K (kcal/mol): -1992.898930501
Atomization free energy at 298.15 K (kcal/mol): -1827.375861499