Molecule SMILES: C1CC2C3OC(C=C1)C23
Rotational constants A, B, C (GHz): 2.7127, 1.93702, 1.39911
Dipole moment mu (Debye): 1.7696
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 964.599
Zero-point vibrational energy (Hartree): 0.162275
Internal energy at 0 K (Hartree): -385.85307
Internal energy at 298.15 K (Hartree): -385.846213
Enthalpy at 298.15 K (Hartree): -385.845269
Free energy at 298.15 K (Hartree): -385.884011
Heat capacity at 298.15 K (cal/mol K): 28.543
Atomization energy at 0 K (kcal/mol): -1889.7966917651
Atomization energy at 298.15 K (kcal/mol): -1902.38138476
Atomization enthalpy at 298.15 K (kcal/mol): -1913.050292778
Atomization free energy at 298.15 K (kcal/mol): -1759.957549557