Molecule SMILES: CN1C2C3C(C#C)C2C13
Rotational constants A, B, C (GHz): 5.15473, 1.06984, 1.02289
Dipole moment mu (Debye): 0.921
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1206.4522
Zero-point vibrational energy (Hartree): 0.146546
Internal energy at 0 K (Hartree): -364.673229
Internal energy at 298.15 K (Hartree): -364.665419
Enthalpy at 298.15 K (Hartree): -364.664475
Free energy at 298.15 K (Hartree): -364.705291
Heat capacity at 298.15 K (cal/mol K): 30.994
Atomization energy at 0 K (kcal/mol): -1765.016527115
Atomization energy at 298.15 K (kcal/mol): -1776.114651289
Atomization enthalpy at 298.15 K (kcal/mol): -1786.190563302
Atomization free energy at 298.15 K (kcal/mol): -1642.514220135