Molecule SMILES: CC1NC1C1NC1C#N
Rotational constants A, B, C (GHz): 3.44802, 0.98027, 0.83029
Dipole moment mu (Debye): 4.0227
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1386.9793
Zero-point vibrational energy (Hartree): 0.147927
Internal energy at 0 K (Hartree): -398.087197
Internal energy at 298.15 K (Hartree): -398.078236
Enthalpy at 298.15 K (Hartree): -398.077292
Free energy at 298.15 K (Hartree): -398.121934
Heat capacity at 298.15 K (cal/mol K): 32.527
Atomization energy at 0 K (kcal/mol): -1727.234210225
Atomization energy at 298.15 K (kcal/mol): -1737.608816522
Atomization enthalpy at 298.15 K (kcal/mol): -1747.684728535
Atomization free energy at 298.15 K (kcal/mol): -1605.794275982