Molecule SMILES: CC1C2CC1(CO)CC2
Rotational constants A, B, C (GHz): 2.25094, 1.54088, 1.14421
Dipole moment mu (Debye): 1.3883
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3358
Electronic spatial extent r2 (Bohr^2): 1188.1528
Zero-point vibrational energy (Hartree): 0.207088
Internal energy at 0 K (Hartree): -388.281506
Internal energy at 298.15 K (Hartree): -388.272586
Enthalpy at 298.15 K (Hartree): -388.271642
Free energy at 298.15 K (Hartree): -388.314662
Heat capacity at 298.15 K (cal/mol K): 35.306
Atomization energy at 0 K (kcal/mol): -2157.958897861
Atomization energy at 298.15 K (kcal/mol): -2172.8032507651
Atomization enthalpy at 298.15 K (kcal/mol): -2185.844142803
Atomization free energy at 298.15 K (kcal/mol): -2002.7677645441