Molecule SMILES: CC12C3C4C3(O)C1C24C
Rotational constants A, B, C (GHz): 2.74484, 1.55516, 1.24307
Dipole moment mu (Debye): 1.4135
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1082.4272
Zero-point vibrational energy (Hartree): 0.156637
Internal energy at 0 K (Hartree): -385.78694
Internal energy at 298.15 K (Hartree): -385.778349
Enthalpy at 298.15 K (Hartree): -385.777405
Free energy at 298.15 K (Hartree): -385.819365
Heat capacity at 298.15 K (cal/mol K): 33.893
Atomization energy at 0 K (kcal/mol): -1848.2995215951
Atomization energy at 298.15 K (kcal/mol): -1859.7961139841
Atomization enthalpy at 298.15 K (kcal/mol): -1870.465022002
Atomization free energy at 298.15 K (kcal/mol): -1719.3916027431