Molecule SMILES: CNC1=C(C)C(=N)OC1
Rotational constants A, B, C (GHz): 2.96068, 1.24275, 0.89484
Dipole moment mu (Debye): 5.2249
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1303.6125
Zero-point vibrational energy (Hartree): 0.159463
Internal energy at 0 K (Hartree): -419.239365
Internal energy at 298.15 K (Hartree): -419.229855
Enthalpy at 298.15 K (Hartree): -419.228911
Free energy at 298.15 K (Hartree): -419.273969
Heat capacity at 298.15 K (cal/mol K): 34.129
Atomization energy at 0 K (kcal/mol): -1834.6493183181
Atomization energy at 298.15 K (kcal/mol): -1845.567974918
Atomization enthalpy at 298.15 K (kcal/mol): -1856.236882936
Atomization free energy at 298.15 K (kcal/mol): -1706.4925277391