Molecule SMILES: CNC(C)C1=NOC=N1
Rotational constants A, B, C (GHz): 3.94624, 1.01784, 0.87869
Dipole moment mu (Debye): 1.359
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1337.8638
Zero-point vibrational energy (Hartree): 0.147877
Internal energy at 0 K (Hartree): -435.255779
Internal energy at 298.15 K (Hartree): -435.246888
Enthalpy at 298.15 K (Hartree): -435.245944
Free energy at 298.15 K (Hartree): -435.290233
Heat capacity at 298.15 K (cal/mol K): 31.783
Atomization energy at 0 K (kcal/mol): -1696.3450797
Atomization energy at 298.15 K (kcal/mol): -1706.762984118
Atomization enthalpy at 298.15 K (kcal/mol): -1716.838896131
Atomization free energy at 298.15 K (kcal/mol): -1574.471536738