Molecule SMILES: CC1OC2C1C=CC2=O
Rotational constants A, B, C (GHz): 3.54532, 1.36643, 1.08642
Dipole moment mu (Debye): 4.623
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.1757
Electronic spatial extent r2 (Bohr^2): 1107.3015
Zero-point vibrational energy (Hartree): 0.136528
Internal energy at 0 K (Hartree): -421.840848
Internal energy at 298.15 K (Hartree): -421.833213
Enthalpy at 298.15 K (Hartree): -421.832268
Free energy at 298.15 K (Hartree): -421.873145
Heat capacity at 298.15 K (cal/mol K): 29.059
Atomization energy at 0 K (kcal/mol): -1745.7940439181
Atomization energy at 298.15 K (kcal/mol): -1756.112801914
Atomization enthalpy at 298.15 K (kcal/mol): -1765.595090413
Atomization free energy at 298.15 K (kcal/mol): -1629.9207420141