Molecule SMILES: NC1COC1=NCCO
Rotational constants A, B, C (GHz): 3.4061, 0.83125, 0.70843
Dipole moment mu (Debye): 2.9632
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1595.8735
Zero-point vibrational energy (Hartree): 0.1596
Internal energy at 0 K (Hartree): -456.322639
Internal energy at 298.15 K (Hartree): -456.313089
Enthalpy at 298.15 K (Hartree): -456.312145
Free energy at 298.15 K (Hartree): -456.358289
Heat capacity at 298.15 K (cal/mol K): 34.003
Atomization energy at 0 K (kcal/mol): -1750.228650021
Atomization energy at 298.15 K (kcal/mol): -1761.121578752
Atomization enthalpy at 298.15 K (kcal/mol): -1771.79048677
Atomization free energy at 298.15 K (kcal/mol): -1622.472210184