Molecule SMILES: CC1OC11CC(C)C1=O
Rotational constants A, B, C (GHz): 2.64395, 1.23767, 1.0295
Dipole moment mu (Debye): 3.4369
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1249.621
Zero-point vibrational energy (Hartree): 0.156555
Internal energy at 0 K (Hartree): -423.02214
Internal energy at 298.15 K (Hartree): -423.012778
Enthalpy at 298.15 K (Hartree): -423.011833
Free energy at 298.15 K (Hartree): -423.056686
Heat capacity at 298.15 K (cal/mol K): 34.086
Atomization energy at 0 K (kcal/mol): -1859.213785632
Atomization energy at 298.15 K (kcal/mol): -1870.2259410731
Atomization enthalpy at 298.15 K (kcal/mol): -1880.894221582
Atomization free energy at 298.15 K (kcal/mol): -1731.3807896971