Molecule SMILES: CC1C2C1C(C=O)C2C
Rotational constants A, B, C (GHz): 2.57743, 1.21001, 0.99334
Dipole moment mu (Debye): 3.0681
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1288.0521
Zero-point vibrational energy (Hartree): 0.181299
Internal energy at 0 K (Hartree): -387.072685
Internal energy at 298.15 K (Hartree): -387.063398
Enthalpy at 298.15 K (Hartree): -387.062454
Free energy at 298.15 K (Hartree): -387.106906
Heat capacity at 298.15 K (cal/mol K): 34.764
Atomization energy at 0 K (kcal/mol): -2027.264460886
Atomization energy at 298.15 K (kcal/mol): -2040.1014124991
Atomization enthalpy at 298.15 K (kcal/mol): -2051.956312527
Atomization free energy at 298.15 K (kcal/mol): -1886.1125864261