Molecule SMILES: CC1C2C=CC3OC3C12
Rotational constants A, B, C (GHz): 2.4625, 1.82611, 1.52633
Dipole moment mu (Debye): 1.8086
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 970.8651
Zero-point vibrational energy (Hartree): 0.161173
Internal energy at 0 K (Hartree): -385.871541
Internal energy at 298.15 K (Hartree): -385.864071
Enthalpy at 298.15 K (Hartree): -385.863127
Free energy at 298.15 K (Hartree): -385.903137
Heat capacity at 298.15 K (cal/mol K): 30.145
Atomization energy at 0 K (kcal/mol): -1901.387410504
Atomization energy at 298.15 K (kcal/mol): -1913.5874404821
Atomization enthalpy at 298.15 K (kcal/mol): -1924.2563485
Atomization free energy at 298.15 K (kcal/mol): -1771.9592866911