Molecule SMILES: CC1OC2C3CC(=C1)C23
Rotational constants A, B, C (GHz): 3.6972, 1.50662, 1.26322
Dipole moment mu (Debye): 0.831
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1040.8973
Zero-point vibrational energy (Hartree): 0.160112
Internal energy at 0 K (Hartree): -385.814753
Internal energy at 298.15 K (Hartree): -385.807486
Enthalpy at 298.15 K (Hartree): -385.806542
Free energy at 298.15 K (Hartree): -385.845973
Heat capacity at 298.15 K (cal/mol K): 30.046
Atomization energy at 0 K (kcal/mol): -1865.752429412
Atomization energy at 298.15 K (kcal/mol): -1878.079843717
Atomization enthalpy at 298.15 K (kcal/mol): -1888.748751735
Atomization free energy at 298.15 K (kcal/mol): -1736.088362215