Molecule SMILES: CC1C2CCC12CO
Rotational constants A, B, C (GHz): 2.97166, 1.70676, 1.37174
Dipole moment mu (Debye): 1.2875
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1000.777
Zero-point vibrational energy (Hartree): 0.177165
Internal energy at 0 K (Hartree): -348.972621
Internal energy at 298.15 K (Hartree): -348.964192
Enthalpy at 298.15 K (Hartree): -348.963248
Free energy at 298.15 K (Hartree): -349.005288
Heat capacity at 298.15 K (cal/mol K): 31.936
Atomization energy at 0 K (kcal/mol): -1868.3214512581
Atomization energy at 298.15 K (kcal/mol): -1880.8076253401
Atomization enthalpy at 298.15 K (kcal/mol): -1892.070156872
Atomization free energy at 298.15 K (kcal/mol): -1735.3215462171