Molecule SMILES: c1nnnn1CCC#N
Rotational constants A, B, C (GHz): 7.18573, 0.75937, 0.7181
Dipole moment mu (Debye): 2.7611
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2973
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1457.7821
Zero-point vibrational energy (Hartree): 0.102403
Internal energy at 0 K (Hartree): -429.039288
Internal energy at 298.15 K (Hartree): -429.031452
Enthalpy at 298.15 K (Hartree): -429.030508
Free energy at 298.15 K (Hartree): -429.073333
Heat capacity at 298.15 K (cal/mol K): 26.735
Atomization energy at 0 K (kcal/mol): -1400.30515877
Atomization energy at 298.15 K (kcal/mol): -1407.830246698
Atomization enthalpy at 298.15 K (kcal/mol): -1415.534174691
Atomization free energy at 298.15 K (kcal/mol): -1304.556698005