Molecule SMILES: CC1C2OC2C1CC=O
Rotational constants A, B, C (GHz): 3.11071, 1.14604, 0.97268
Dipole moment mu (Debye): 3.2764
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1237.5723
Zero-point vibrational energy (Hartree): 0.157181
Internal energy at 0 K (Hartree): -422.995425
Internal energy at 298.15 K (Hartree): -422.986498
Enthalpy at 298.15 K (Hartree): -422.985553
Free energy at 298.15 K (Hartree): -423.029985
Heat capacity at 298.15 K (cal/mol K): 32.553
Atomization energy at 0 K (kcal/mol): -1842.4498826971
Atomization energy at 298.15 K (kcal/mol): -1853.735004553
Atomization enthalpy at 298.15 K (kcal/mol): -1864.403285062
Atomization free energy at 298.15 K (kcal/mol): -1714.625671888