Molecule SMILES: ON=C1CC2C3OC3C12
Rotational constants A, B, C (GHz): 3.91188, 1.22791, 1.16386
Dipole moment mu (Debye): 2.07
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1073.2548
Zero-point vibrational energy (Hartree): 0.123648
Internal energy at 0 K (Hartree): -437.772727
Internal energy at 298.15 K (Hartree): -437.765419
Enthalpy at 298.15 K (Hartree): -437.764474
Free energy at 298.15 K (Hartree): -437.804584
Heat capacity at 298.15 K (cal/mol K): 28.737
Atomization energy at 0 K (kcal/mol): -1554.443331985
Atomization energy at 298.15 K (kcal/mol): -1564.0781051711
Atomization enthalpy at 298.15 K (kcal/mol): -1572.967397665
Atomization free energy at 298.15 K (kcal/mol): -1444.671300088