Molecule SMILES: CN=C1OC(C)C2NC12
Rotational constants A, B, C (GHz): 2.97739, 1.34717, 1.02953
Dipole moment mu (Debye): 3.2417
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1206.3954
Zero-point vibrational energy (Hartree): 0.15971
Internal energy at 0 K (Hartree): -419.199919
Internal energy at 298.15 K (Hartree): -419.191265
Enthalpy at 298.15 K (Hartree): -419.190321
Free energy at 298.15 K (Hartree): -419.23341
Heat capacity at 298.15 K (cal/mol K): 32.26
Atomization energy at 0 K (kcal/mol): -1809.8965983041
Atomization energy at 298.15 K (kcal/mol): -1821.352402608
Atomization enthalpy at 298.15 K (kcal/mol): -1832.021310626
Atomization free energy at 298.15 K (kcal/mol): -1681.041390208