Molecule SMILES: CC1COCC(C=O)=C1
Rotational constants A, B, C (GHz): 3.04599, 1.12665, 0.86458
Dipole moment mu (Debye): 3.7459
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1335.4631
Zero-point vibrational energy (Hartree): 0.159161
Internal energy at 0 K (Hartree): -423.051411
Internal energy at 298.15 K (Hartree): -423.04274
Enthalpy at 298.15 K (Hartree): -423.041796
Free energy at 298.15 K (Hartree): -423.084887
Heat capacity at 298.15 K (cal/mol K): 32.222
Atomization energy at 0 K (kcal/mol): -1877.581601571
Atomization energy at 298.15 K (kcal/mol): -1889.027365731
Atomization enthalpy at 298.15 K (kcal/mol): -1899.696273749
Atomization free energy at 298.15 K (kcal/mol): -1749.077171006