Molecule SMILES: CC1C2COC2(C)C1=O
Rotational constants A, B, C (GHz): 2.25181, 1.62374, 1.26723
Dipole moment mu (Debye): 3.4594
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1094.639
Zero-point vibrational energy (Hartree): 0.157446
Internal energy at 0 K (Hartree): -423.016819
Internal energy at 298.15 K (Hartree): -423.007843
Enthalpy at 298.15 K (Hartree): -423.006899
Free energy at 298.15 K (Hartree): -423.050506
Heat capacity at 298.15 K (cal/mol K): 33.154
Atomization energy at 0 K (kcal/mol): -1855.8748102431
Atomization energy at 298.15 K (kcal/mol): -1867.129184158
Atomization enthalpy at 298.15 K (kcal/mol): -1877.798092176
Atomization free energy at 298.15 K (kcal/mol): -1727.502784077