Molecule SMILES: O=C1OC2C3CC(=C1)C23
Rotational constants A, B, C (GHz): 3.92832, 1.59307, 1.2988
Dipole moment mu (Debye): 4.7256
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0633
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 938.0544
Zero-point vibrational energy (Hartree): 0.113614
Internal energy at 0 K (Hartree): -420.569301
Internal energy at 298.15 K (Hartree): -420.562899
Enthalpy at 298.15 K (Hartree): -420.561954
Free energy at 298.15 K (Hartree): -420.599996
Heat capacity at 298.15 K (cal/mol K): 25.973
Atomization energy at 0 K (kcal/mol): -1575.7384774091
Atomization energy at 298.15 K (kcal/mol): -1585.053848514
Atomization enthalpy at 298.15 K (kcal/mol): -1593.350145003
Atomization free energy at 298.15 K (kcal/mol): -1472.230867859