Molecule SMILES: CC(C)OC1CC1C=O
Rotational constants A, B, C (GHz): 2.46906, 1.07647, 0.84357
Dipole moment mu (Debye): 3.2273
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1433.1661
Zero-point vibrational energy (Hartree): 0.179151
Internal energy at 0 K (Hartree): -424.22207
Internal energy at 298.15 K (Hartree): -424.211928
Enthalpy at 298.15 K (Hartree): -424.210984
Free energy at 298.15 K (Hartree): -424.257848
Heat capacity at 298.15 K (cal/mol K): 36.852
Atomization energy at 0 K (kcal/mol): -1984.329040088
Atomization energy at 298.15 K (kcal/mol): -1996.628843997
Atomization enthalpy at 298.15 K (kcal/mol): -2008.483744025
Atomization free energy at 298.15 K (kcal/mol): -1843.8981734691