Molecule SMILES: CN=C1OCC2CC1N2
Rotational constants A, B, C (GHz): 3.52347, 1.34231, 1.15524
Dipole moment mu (Debye): 3.3412
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1122.9058
Zero-point vibrational energy (Hartree): 0.161529
Internal energy at 0 K (Hartree): -419.186628
Internal energy at 298.15 K (Hartree): -419.178586
Enthalpy at 298.15 K (Hartree): -419.177642
Free energy at 298.15 K (Hartree): -419.220312
Heat capacity at 298.15 K (cal/mol K): 30.258
Atomization energy at 0 K (kcal/mol): -1801.556376185
Atomization energy at 298.15 K (kcal/mol): -1813.396215997
Atomization enthalpy at 298.15 K (kcal/mol): -1824.065124015
Atomization free energy at 298.15 K (kcal/mol): -1672.822277326