Molecule SMILES: CC1CC2OC1(C)C2=O
Rotational constants A, B, C (GHz): 2.47416, 1.68978, 1.3165
Dipole moment mu (Debye): 2.5136
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1043.6287
Zero-point vibrational energy (Hartree): 0.158434
Internal energy at 0 K (Hartree): -423.03117
Internal energy at 298.15 K (Hartree): -423.022668
Enthalpy at 298.15 K (Hartree): -423.021724
Free energy at 298.15 K (Hartree): -423.063916
Heat capacity at 298.15 K (cal/mol K): 32.602
Atomization energy at 0 K (kcal/mol): -1864.880191902
Atomization energy at 298.15 K (kcal/mol): -1876.432005083
Atomization enthalpy at 298.15 K (kcal/mol): -1887.100913101
Atomization free energy at 298.15 K (kcal/mol): -1735.917679767