Molecule SMILES: NC1=CNN=C1C1CO1
Rotational constants A, B, C (GHz): 3.18876, 1.41095, 1.04749
Dipole moment mu (Debye): 2.7324
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1103.0186
Zero-point vibrational energy (Hartree): 0.126524
Internal energy at 0 K (Hartree): -434.053577
Internal energy at 298.15 K (Hartree): -434.045689
Enthalpy at 298.15 K (Hartree): -434.044745
Free energy at 298.15 K (Hartree): -434.086208
Heat capacity at 298.15 K (cal/mol K): 29.876
Atomization energy at 0 K (kcal/mol): -1569.804124796
Atomization energy at 298.15 K (kcal/mol): -1579.074315253
Atomization enthalpy at 298.15 K (kcal/mol): -1587.964235256
Atomization free energy at 298.15 K (kcal/mol): -1460.157594699