Molecule SMILES: CC1C2C1C1CC2C1=O
Rotational constants A, B, C (GHz): 3.12115, 1.43238, 1.24679
Dipole moment mu (Debye): 3.0074
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1079.6643
Zero-point vibrational energy (Hartree): 0.160385
Internal energy at 0 K (Hartree): -385.872328
Internal energy at 298.15 K (Hartree): -385.864854
Enthalpy at 298.15 K (Hartree): -385.86391
Free energy at 298.15 K (Hartree): -385.903954
Heat capacity at 298.15 K (cal/mol K): 30.268
Atomization energy at 0 K (kcal/mol): -1901.881260087
Atomization energy at 298.15 K (kcal/mol): -1914.0787800291
Atomization enthalpy at 298.15 K (kcal/mol): -1924.747688047
Atomization free energy at 298.15 K (kcal/mol): -1772.4719615441