Molecule SMILES: N#CCCC1C2CN1C2
Rotational constants A, B, C (GHz): 5.60061, 0.75205, 0.74561
Dipole moment mu (Debye): 4.7098
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1537.4339
Zero-point vibrational energy (Hartree): 0.161012
Internal energy at 0 K (Hartree): -382.003603
Internal energy at 298.15 K (Hartree): -381.99546
Enthalpy at 298.15 K (Hartree): -381.994516
Free energy at 298.15 K (Hartree): -382.037406
Heat capacity at 298.15 K (cal/mol K): 30.472
Atomization energy at 0 K (kcal/mol): -1823.382394223
Atomization energy at 298.15 K (kcal/mol): -1835.159483135
Atomization enthalpy at 298.15 K (kcal/mol): -1845.828391153
Atomization free energy at 298.15 K (kcal/mol): -1694.978992607