Molecule SMILES: OC1=CNN=C1C1CO1
Rotational constants A, B, C (GHz): 3.04557, 1.34112, 0.99018
Dipole moment mu (Debye): 4.462
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1142.689
Zero-point vibrational energy (Hartree): 0.113501
Internal energy at 0 K (Hartree): -453.926633
Internal energy at 298.15 K (Hartree): -453.918668
Enthalpy at 298.15 K (Hartree): -453.917724
Free energy at 298.15 K (Hartree): -453.959904
Heat capacity at 298.15 K (cal/mol K): 29.154
Atomization energy at 0 K (kcal/mol): -1502.416560795
Atomization energy at 298.15 K (kcal/mol): -1510.749880315
Atomization enthalpy at 298.15 K (kcal/mol): -1519.046804313
Atomization free energy at 298.15 K (kcal/mol): -1399.909200591