Molecule SMILES: CCCN=C1OCC1N
Rotational constants A, B, C (GHz): 3.83562, 0.72634, 0.65504
Dipole moment mu (Debye): 0.878
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1795.2182
Zero-point vibrational energy (Hartree): 0.182265
Internal energy at 0 K (Hartree): -420.398456
Internal energy at 298.15 K (Hartree): -420.388239
Enthalpy at 298.15 K (Hartree): -420.387295
Free energy at 298.15 K (Hartree): -420.435458
Heat capacity at 298.15 K (cal/mol K): 35.922
Atomization energy at 0 K (kcal/mol): -1934.1377327231
Atomization energy at 298.15 K (kcal/mol): -1946.389845948
Atomization enthalpy at 298.15 K (kcal/mol): -1958.244745976
Atomization free energy at 298.15 K (kcal/mol): -1794.114746954