Molecule SMILES: COCCN=COC
Rotational constants A, B, C (GHz): 10.48312, 0.61271, 0.60617
Dipole moment mu (Debye): 2.3361
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1858.311
Zero-point vibrational energy (Hartree): 0.162632
Internal energy at 0 K (Hartree): -402.174007
Internal energy at 298.15 K (Hartree): -402.163788
Enthalpy at 298.15 K (Hartree): -402.162844
Free energy at 298.15 K (Hartree): -402.211151
Heat capacity at 298.15 K (cal/mol K): 33.232
Atomization energy at 0 K (kcal/mol): -1709.412954625
Atomization energy at 298.15 K (kcal/mol): -1719.886079835
Atomization enthalpy at 298.15 K (kcal/mol): -1730.555615362
Atomization free energy at 298.15 K (kcal/mol): -1585.343757672