Molecule SMILES: N#CC1=CCCC11CN1
Rotational constants A, B, C (GHz): 2.38013, 1.69024, 1.08208
Dipole moment mu (Debye): 3.6236
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1101.2166
Zero-point vibrational energy (Hartree): 0.137739
Internal energy at 0 K (Hartree): -380.879211
Internal energy at 298.15 K (Hartree): -380.871272
Enthalpy at 298.15 K (Hartree): -380.870327
Free energy at 298.15 K (Hartree): -380.91223
Heat capacity at 298.15 K (cal/mol K): 29.82
Atomization energy at 0 K (kcal/mol): -1745.667914609
Atomization energy at 298.15 K (kcal/mol): -1755.795909869
Atomization enthalpy at 298.15 K (kcal/mol): -1765.278198368
Atomization free energy at 298.15 K (kcal/mol): -1630.1435077091