Molecule SMILES: CCC1=CC(=N)N=CO1
Rotational constants A, B, C (GHz): 3.58987, 1.14712, 0.92411
Dipole moment mu (Debye): 3.9385
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1268.0962
Zero-point vibrational energy (Hartree): 0.137407
Internal energy at 0 K (Hartree): -418.048438
Internal energy at 298.15 K (Hartree): -418.040267
Enthalpy at 298.15 K (Hartree): -418.039323
Free energy at 298.15 K (Hartree): -418.08174
Heat capacity at 298.15 K (cal/mol K): 30.164
Atomization energy at 0 K (kcal/mol): -1715.183527389
Atomization energy at 298.15 K (kcal/mol): -1725.165313052
Atomization enthalpy at 298.15 K (kcal/mol): -1734.6482290601
Atomization free energy at 298.15 K (kcal/mol): -1599.5806818641