Molecule SMILES: CC1C2C3C2C1C3CO
Rotational constants A, B, C (GHz): 2.8892, 1.30027, 1.06999
Dipole moment mu (Debye): 1.3842
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1207.2825
Zero-point vibrational energy (Hartree): 0.182875
Internal energy at 0 K (Hartree): -387.033647
Internal energy at 298.15 K (Hartree): -387.025137
Enthalpy at 298.15 K (Hartree): -387.024193
Free energy at 298.15 K (Hartree): -387.06661
Heat capacity at 298.15 K (cal/mol K): 33.286
Atomization energy at 0 K (kcal/mol): -2002.767764544
Atomization energy at 298.15 K (kcal/mol): -2016.0922906501
Atomization enthalpy at 298.15 K (kcal/mol): -2027.947190678
Atomization free energy at 298.15 K (kcal/mol): -1860.8264837621