Molecule SMILES: CN=C1OC2CNC1C2
Rotational constants A, B, C (GHz): 3.47432, 1.32404, 1.25186
Dipole moment mu (Debye): 3.4079
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1097.3439
Zero-point vibrational energy (Hartree): 0.16218
Internal energy at 0 K (Hartree): -419.212077
Internal energy at 298.15 K (Hartree): -419.204297
Enthalpy at 298.15 K (Hartree): -419.203353
Free energy at 298.15 K (Hartree): -419.244938
Heat capacity at 298.15 K (cal/mol K): 29.893
Atomization energy at 0 K (kcal/mol): -1817.5258527261
Atomization energy at 298.15 K (kcal/mol): -1829.530099896
Atomization enthalpy at 298.15 K (kcal/mol): -1840.199007914
Atomization free energy at 298.15 K (kcal/mol): -1688.27531396