Molecule SMILES: CCC1NC=NC1C#N
Rotational constants A, B, C (GHz): 2.11266, 1.57025, 0.9888
Dipole moment mu (Debye): 5.6367
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1199.9481
Zero-point vibrational energy (Hartree): 0.149028
Internal energy at 0 K (Hartree): -398.155766
Internal energy at 298.15 K (Hartree): -398.147061
Enthalpy at 298.15 K (Hartree): -398.146117
Free energy at 298.15 K (Hartree): -398.189583
Heat capacity at 298.15 K (cal/mol K): 31.852
Atomization energy at 0 K (kcal/mol): -1770.261874846
Atomization energy at 298.15 K (kcal/mol): -1780.797123447
Atomization enthalpy at 298.15 K (kcal/mol): -1790.87303546
Atomization free energy at 298.15 K (kcal/mol): -1648.2446323231