Molecule SMILES: CNC1=C(OC)ON=N1
Rotational constants A, B, C (GHz): 2.41329, 1.23271, 0.85867
Dipole moment mu (Debye): 2.9896
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1323.7027
Zero-point vibrational energy (Hartree): 0.121209
Internal energy at 0 K (Hartree): -471.188694
Internal energy at 298.15 K (Hartree): -471.178464
Enthalpy at 298.15 K (Hartree): -471.177519
Free energy at 298.15 K (Hartree): -471.225136
Heat capacity at 298.15 K (cal/mol K): 33.876
Atomization energy at 0 K (kcal/mol): -1517.915405586
Atomization energy at 298.15 K (kcal/mol): -1525.715342456
Atomization enthalpy at 298.15 K (kcal/mol): -1534.60463495
Atomization free energy at 298.15 K (kcal/mol): -1410.404288616