Molecule SMILES: CCN=C1NCC1OC
Rotational constants A, B, C (GHz): 2.72748, 1.01, 0.7955
Dipole moment mu (Debye): 2.0482
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1514.5259
Zero-point vibrational energy (Hartree): 0.181103
Internal energy at 0 K (Hartree): -420.383179
Internal energy at 298.15 K (Hartree): -420.372814
Enthalpy at 298.15 K (Hartree): -420.37187
Free energy at 298.15 K (Hartree): -420.419654
Heat capacity at 298.15 K (cal/mol K): 36.285
Atomization energy at 0 K (kcal/mol): -1924.55127773
Atomization energy at 298.15 K (kcal/mol): -1936.710519623
Atomization enthalpy at 298.15 K (kcal/mol): -1948.565419651
Atomization free energy at 298.15 K (kcal/mol): -1784.197594718