Molecule SMILES: CC1OC2C3CC12C=C3
Rotational constants A, B, C (GHz): 3.53269, 1.49869, 1.42361
Dipole moment mu (Debye): 1.7652
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1000.6568
Zero-point vibrational energy (Hartree): 0.159428
Internal energy at 0 K (Hartree): -385.763142
Internal energy at 298.15 K (Hartree): -385.755909
Enthalpy at 298.15 K (Hartree): -385.754965
Free energy at 298.15 K (Hartree): -385.794227
Heat capacity at 298.15 K (cal/mol K): 30.297
Atomization energy at 0 K (kcal/mol): -1833.3660624131
Atomization energy at 298.15 K (kcal/mol): -1845.714812024
Atomization enthalpy at 298.15 K (kcal/mol): -1856.383720042
Atomization free energy at 298.15 K (kcal/mol): -1703.617281501