Molecule SMILES: CCN=C(N)C(=N)OC
Rotational constants A, B, C (GHz): 3.14232, 0.92632, 0.76524
Dipole moment mu (Debye): 1.4245
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1554.1279
Zero-point vibrational energy (Hartree): 0.169847
Internal energy at 0 K (Hartree): -436.473833
Internal energy at 298.15 K (Hartree): -436.463486
Enthalpy at 298.15 K (Hartree): -436.462542
Free energy at 298.15 K (Hartree): -436.509693
Heat capacity at 298.15 K (cal/mol K): 37.205
Atomization energy at 0 K (kcal/mol): -1832.833307272
Atomization energy at 298.15 K (kcal/mol): -1844.114664074
Atomization enthalpy at 298.15 K (kcal/mol): -1855.376568097
Atomization free energy at 298.15 K (kcal/mol): -1698.471080192