Molecule SMILES: N#CCNC1=CN=NO1
Rotational constants A, B, C (GHz): 5.53162, 0.69126, 0.67336
Dipole moment mu (Debye): 4.3077
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0737
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1565.9518
Zero-point vibrational energy (Hartree): 0.087492
Internal energy at 0 K (Hartree): -448.934834
Internal energy at 298.15 K (Hartree): -448.925712
Enthalpy at 298.15 K (Hartree): -448.924767
Free energy at 298.15 K (Hartree): -448.970318
Heat capacity at 298.15 K (cal/mol K): 30.644
Atomization energy at 0 K (kcal/mol): -1347.030272179
Atomization energy at 298.15 K (kcal/mol): -1352.859830789
Atomization enthalpy at 298.15 K (kcal/mol): -1359.970135268
Atomization free energy at 298.15 K (kcal/mol): -1258.922360998