Molecule SMILES: N#CCC1C2C3CN2C13
Rotational constants A, B, C (GHz): 5.37259, 0.96752, 0.9397
Dipole moment mu (Debye): 4.1154
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1251.3152
Zero-point vibrational energy (Hartree): 0.13714
Internal energy at 0 K (Hartree): -380.78098
Internal energy at 298.15 K (Hartree): -380.773685
Enthalpy at 298.15 K (Hartree): -380.772741
Free energy at 298.15 K (Hartree): -380.81336
Heat capacity at 298.15 K (cal/mol K): 27.942
Atomization energy at 0 K (kcal/mol): -1684.02707803
Atomization energy at 298.15 K (kcal/mol): -1694.5591890861
Atomization enthalpy at 298.15 K (kcal/mol): -1704.042105094
Atomization free energy at 298.15 K (kcal/mol): -1568.101692879