Molecule SMILES: CNC1=C(C)OC(=N)N1
Rotational constants A, B, C (GHz): 2.44321, 1.3662, 0.91851
Dipole moment mu (Debye): 4.4089
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.1781
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1278.4791
Zero-point vibrational energy (Hartree): 0.147769
Internal energy at 0 K (Hartree): -435.287759
Internal energy at 298.15 K (Hartree): -435.278419
Enthalpy at 298.15 K (Hartree): -435.277475
Free energy at 298.15 K (Hartree): -435.321957
Heat capacity at 298.15 K (cal/mol K): 34.06
Atomization energy at 0 K (kcal/mol): -1716.41281752
Atomization energy at 298.15 K (kcal/mol): -1726.548970397
Atomization enthalpy at 298.15 K (kcal/mol): -1736.62488241
Atomization free energy at 298.15 K (kcal/mol): -1594.378632254