Molecule SMILES: NC(=O)N1CC=CC1=N
Rotational constants A, B, C (GHz): 2.82134, 1.6261, 1.03815
Dipole moment mu (Debye): 3.5488
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1084.3974
Zero-point vibrational energy (Hartree): 0.12639
Internal energy at 0 K (Hartree): -434.141174
Internal energy at 298.15 K (Hartree): -434.133237
Enthalpy at 298.15 K (Hartree): -434.132293
Free energy at 298.15 K (Hartree): -434.173905
Heat capacity at 298.15 K (cal/mol K): 30.005
Atomization energy at 0 K (kcal/mol): -1624.772030669
Atomization energy at 298.15 K (kcal/mol): -1634.0114731851
Atomization enthalpy at 298.15 K (kcal/mol): -1642.901393188
Atomization free energy at 298.15 K (kcal/mol): -1515.188251472