Molecule SMILES: CNC12C(C)C1OC2=N
Rotational constants A, B, C (GHz): 2.06436, 1.61157, 1.2235
Dipole moment mu (Debye): 1.7025
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1129.8412
Zero-point vibrational energy (Hartree): 0.158611
Internal energy at 0 K (Hartree): -419.168624
Internal energy at 298.15 K (Hartree): -419.159461
Enthalpy at 298.15 K (Hartree): -419.158516
Free energy at 298.15 K (Hartree): -419.20258
Heat capacity at 298.15 K (cal/mol K): 33.864
Atomization energy at 0 K (kcal/mol): -1790.2587041491
Atomization energy at 298.15 K (kcal/mol): -1801.3951063721
Atomization enthalpy at 298.15 K (kcal/mol): -1812.063386881
Atomization free energy at 298.15 K (kcal/mol): -1661.695287738