Molecule SMILES: CC1=CC2CC1C2CO
Rotational constants A, B, C (GHz): 2.99353, 1.1645, 1.00433
Dipole moment mu (Debye): 1.1086
Isotropic polarizability alpha (Bohr^3): 84.55
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1281.163
Zero-point vibrational energy (Hartree): 0.182964
Internal energy at 0 K (Hartree): -387.054201
Internal energy at 298.15 K (Hartree): -387.04549
Enthalpy at 298.15 K (Hartree): -387.044546
Free energy at 298.15 K (Hartree): -387.087546
Heat capacity at 298.15 K (cal/mol K): 33.786
Atomization energy at 0 K (kcal/mol): -2015.66558453
Atomization energy at 298.15 K (kcal/mol): -2028.8639813271
Atomization enthalpy at 298.15 K (kcal/mol): -2040.718881355
Atomization free energy at 298.15 K (kcal/mol): -1873.964012186