Molecule SMILES: CN=C1NC(C)=NC1C
Rotational constants A, B, C (GHz): 2.31655, 1.39817, 0.92383
Dipole moment mu (Debye): 3.4036
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1316.9127
Zero-point vibrational energy (Hartree): 0.169956
Internal energy at 0 K (Hartree): -399.370061
Internal energy at 298.15 K (Hartree): -399.360062
Enthalpy at 298.15 K (Hartree): -399.359118
Free energy at 298.15 K (Hartree): -399.405078
Heat capacity at 298.15 K (cal/mol K): 35.719
Atomization energy at 0 K (kcal/mol): -1904.391296087
Atomization energy at 298.15 K (kcal/mol): -1915.8916535301
Atomization enthalpy at 298.15 K (kcal/mol): -1927.153557553
Atomization free energy at 298.15 K (kcal/mol): -1769.756102592