Molecule SMILES: COC1C2CC1C2C=O
Rotational constants A, B, C (GHz): 2.72633, 1.27013, 1.0128
Dipole moment mu (Debye): 2.4504
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1222.6942
Zero-point vibrational energy (Hartree): 0.158251
Internal energy at 0 K (Hartree): -422.966472
Internal energy at 298.15 K (Hartree): -422.957864
Enthalpy at 298.15 K (Hartree): -422.956919
Free energy at 298.15 K (Hartree): -423.000364
Heat capacity at 298.15 K (cal/mol K): 31.578
Atomization energy at 0 K (kcal/mol): -1824.2816146201
Atomization energy at 298.15 K (kcal/mol): -1835.7669118471
Atomization enthalpy at 298.15 K (kcal/mol): -1846.435192356
Atomization free energy at 298.15 K (kcal/mol): -1696.0382277991