Molecule SMILES: CN=C1NCC1OC=N
Rotational constants A, B, C (GHz): 2.47978, 1.15971, 0.83548
Dipole moment mu (Debye): 4.3533
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1379.7675
Zero-point vibrational energy (Hartree): 0.146551
Internal energy at 0 K (Hartree): -435.242241
Internal energy at 298.15 K (Hartree): -435.232481
Enthalpy at 298.15 K (Hartree): -435.231537
Free energy at 298.15 K (Hartree): -435.278028
Heat capacity at 298.15 K (cal/mol K): 33.374
Atomization energy at 0 K (kcal/mol): -1687.849862858
Atomization energy at 298.15 K (kcal/mol): -1697.722461955
Atomization enthalpy at 298.15 K (kcal/mol): -1707.798373968
Atomization free energy at 298.15 K (kcal/mol): -1566.812789393