Molecule SMILES: CCC1=C(C)OC(=N)N1
Rotational constants A, B, C (GHz): 2.37366, 1.33107, 0.90499
Dipole moment mu (Debye): 3.8921
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.1825
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1319.7207
Zero-point vibrational energy (Hartree): 0.158607
Internal energy at 0 K (Hartree): -419.252074
Internal energy at 298.15 K (Hartree): -419.242409
Enthalpy at 298.15 K (Hartree): -419.241465
Free energy at 298.15 K (Hartree): -419.286896
Heat capacity at 298.15 K (cal/mol K): 34.921
Atomization energy at 0 K (kcal/mol): -1842.6243301991
Atomization energy at 298.15 K (kcal/mol): -1853.4457229041
Atomization enthalpy at 298.15 K (kcal/mol): -1864.114630922
Atomization free energy at 298.15 K (kcal/mol): -1714.6043365821