Molecule SMILES: CC1=CC2CC1C21CO1
Rotational constants A, B, C (GHz): 2.94091, 1.49474, 1.30161
Dipole moment mu (Debye): 1.606
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1064.8808
Zero-point vibrational energy (Hartree): 0.159489
Internal energy at 0 K (Hartree): -385.839415
Internal energy at 298.15 K (Hartree): -385.831748
Enthalpy at 298.15 K (Hartree): -385.830804
Free energy at 298.15 K (Hartree): -385.871234
Heat capacity at 298.15 K (cal/mol K): 30.792
Atomization energy at 0 K (kcal/mol): -1881.22805637
Atomization energy at 298.15 K (kcal/mol): -1893.3044670751
Atomization enthalpy at 298.15 K (kcal/mol): -1903.973375093
Atomization free energy at 298.15 K (kcal/mol): -1751.9398670641