Molecule SMILES: CC12OC3C=CC1C23O
Rotational constants A, B, C (GHz): 2.45006, 1.85326, 1.55553
Dipole moment mu (Debye): 1.9466
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 941.2249
Zero-point vibrational energy (Hartree): 0.135269
Internal energy at 0 K (Hartree): -421.782947
Internal energy at 298.15 K (Hartree): -421.775324
Enthalpy at 298.15 K (Hartree): -421.77438
Free energy at 298.15 K (Hartree): -421.814429
Heat capacity at 298.15 K (cal/mol K): 30.674
Atomization energy at 0 K (kcal/mol): -1709.460645309
Atomization energy at 298.15 K (kcal/mol): -1719.7869334131
Atomization enthalpy at 298.15 K (kcal/mol): -1729.269849421
Atomization free energy at 298.15 K (kcal/mol): -1593.0759235701