Molecule SMILES: COC12CC3C(C1)C23O
Rotational constants A, B, C (GHz): 2.78315, 1.45988, 1.29965
Dipole moment mu (Debye): 1.5935
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1070.4148
Zero-point vibrational energy (Hartree): 0.158423
Internal energy at 0 K (Hartree): -422.955634
Internal energy at 298.15 K (Hartree): -422.947255
Enthalpy at 298.15 K (Hartree): -422.94631
Free energy at 298.15 K (Hartree): -422.988458
Heat capacity at 298.15 K (cal/mol K): 32.477
Atomization energy at 0 K (kcal/mol): -1817.480672078
Atomization energy at 298.15 K (kcal/mol): -1829.109668866
Atomization enthalpy at 298.15 K (kcal/mol): -1839.777949375
Atomization free energy at 298.15 K (kcal/mol): -1688.567105645