Molecule SMILES: CC1C2C3C(C)C1C23O
Rotational constants A, B, C (GHz): 2.46429, 1.57062, 1.18193
Dipole moment mu (Debye): 1.2543
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1135.6905
Zero-point vibrational energy (Hartree): 0.18199
Internal energy at 0 K (Hartree): -387.033425
Internal energy at 298.15 K (Hartree): -387.024565
Enthalpy at 298.15 K (Hartree): -387.023621
Free energy at 298.15 K (Hartree): -387.066508
Heat capacity at 298.15 K (cal/mol K): 34.663
Atomization energy at 0 K (kcal/mol): -2002.6284575461
Atomization energy at 298.15 K (kcal/mol): -2015.7333555021
Atomization enthalpy at 298.15 K (kcal/mol): -2027.58825553
Atomization free energy at 298.15 K (kcal/mol): -1860.7624778441