Molecule SMILES: ON=C1C2COC1C=C2
Rotational constants A, B, C (GHz): 3.00504, 1.45917, 1.41322
Dipole moment mu (Debye): 1.4346
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 981.9542
Zero-point vibrational energy (Hartree): 0.125594
Internal energy at 0 K (Hartree): -437.82419
Internal energy at 298.15 K (Hartree): -437.817089
Enthalpy at 298.15 K (Hartree): -437.816145
Free energy at 298.15 K (Hartree): -437.855567
Heat capacity at 298.15 K (cal/mol K): 28.296
Atomization energy at 0 K (kcal/mol): -1586.736827652
Atomization energy at 298.15 K (kcal/mol): -1596.501495201
Atomization enthalpy at 298.15 K (kcal/mol): -1605.391415204
Atomization free energy at 298.15 K (kcal/mol): -1476.663591435