Molecule SMILES: CC1C2C=CC1C21CO1
Rotational constants A, B, C (GHz): 3.24228, 1.49951, 1.30072
Dipole moment mu (Debye): 1.8196
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1042.6626
Zero-point vibrational energy (Hartree): 0.159596
Internal energy at 0 K (Hartree): -385.832456
Internal energy at 298.15 K (Hartree): -385.82493
Enthalpy at 298.15 K (Hartree): -385.823986
Free energy at 298.15 K (Hartree): -385.863917
Heat capacity at 298.15 K (cal/mol K): 30.754
Atomization energy at 0 K (kcal/mol): -1876.861221239
Atomization energy at 298.15 K (kcal/mol): -1889.0261107131
Atomization enthalpy at 298.15 K (kcal/mol): -1899.695018731
Atomization free energy at 298.15 K (kcal/mol): -1747.3483837111