Molecule SMILES: CN=C1OCC(N)=C1
Rotational constants A, B, C (GHz): 6.42302, 1.27227, 1.07706
Dipole moment mu (Debye): 4.7483
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1080.4317
Zero-point vibrational energy (Hartree): 0.131065
Internal energy at 0 K (Hartree): -379.944566
Internal energy at 298.15 K (Hartree): -379.936499
Enthalpy at 298.15 K (Hartree): -379.935555
Free energy at 298.15 K (Hartree): -379.977532
Heat capacity at 298.15 K (cal/mol K): 29.173
Atomization energy at 0 K (kcal/mol): -1553.850963489
Atomization energy at 298.15 K (kcal/mol): -1563.008829835
Atomization enthalpy at 298.15 K (kcal/mol): -1571.899377347
Atomization free energy at 298.15 K (kcal/mol): -1447.164393345