Molecule SMILES: N=COCC1COC1
Rotational constants A, B, C (GHz): 7.08106, 0.89173, 0.84388
Dipole moment mu (Debye): 2.9089
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1333.2851
Zero-point vibrational energy (Hartree): 0.141812
Internal energy at 0 K (Hartree): -400.965041
Internal energy at 298.15 K (Hartree): -400.95657
Enthalpy at 298.15 K (Hartree): -400.955626
Free energy at 298.15 K (Hartree): -401.000242
Heat capacity at 298.15 K (cal/mol K): 28.294
Atomization energy at 0 K (kcal/mol): -1578.627528845
Atomization energy at 298.15 K (kcal/mol): -1588.420434299
Atomization enthalpy at 298.15 K (kcal/mol): -1597.903977816
Atomization free energy at 298.15 K (kcal/mol): -1466.710043677