Molecule SMILES: CN1C(=N)ON=C1C
Rotational constants A, B, C (GHz): 3.44412, 2.15367, 1.34755
Dipole moment mu (Debye): 3.9791
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 881.2511
Zero-point vibrational energy (Hartree): 0.11865
Internal energy at 0 K (Hartree): -395.986176
Internal energy at 298.15 K (Hartree): -395.978214
Enthalpy at 298.15 K (Hartree): -395.977269
Free energy at 298.15 K (Hartree): -396.018936
Heat capacity at 298.15 K (cal/mol K): 28.031
Atomization energy at 0 K (kcal/mol): -1431.357441635
Atomization energy at 298.15 K (kcal/mol): -1439.692016173
Atomization enthalpy at 298.15 K (kcal/mol): -1447.988940171
Atomization free energy at 298.15 K (kcal/mol): -1330.918978604