Molecule SMILES: C1OC23COC12CC=C3
Rotational constants A, B, C (GHz): 2.55314, 1.94245, 1.83742
Dipole moment mu (Debye): 1.6493
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 868.3232
Zero-point vibrational energy (Hartree): 0.137398
Internal energy at 0 K (Hartree): -421.776049
Internal energy at 298.15 K (Hartree): -421.769358
Enthalpy at 298.15 K (Hartree): -421.768414
Free energy at 298.15 K (Hartree): -421.806832
Heat capacity at 298.15 K (cal/mol K): 27.257
Atomization energy at 0 K (kcal/mol): -1705.1320882271
Atomization energy at 298.15 K (kcal/mol): -1716.0432147191
Atomization enthalpy at 298.15 K (kcal/mol): -1725.526130727
Atomization free energy at 298.15 K (kcal/mol): -1588.308737697