Molecule SMILES: CCCC#CC1CN1
Rotational constants A, B, C (GHz): 9.60347, 0.62891, 0.61901
Dipole moment mu (Debye): 1.9981
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1850.3227
Zero-point vibrational energy (Hartree): 0.165022
Internal energy at 0 K (Hartree): -327.878489
Internal energy at 298.15 K (Hartree): -327.86918
Enthalpy at 298.15 K (Hartree): -327.868236
Free energy at 298.15 K (Hartree): -327.914547
Heat capacity at 298.15 K (cal/mol K): 32.31
Atomization energy at 0 K (kcal/mol): -1797.324455489
Atomization energy at 298.15 K (kcal/mol): -1808.369868907
Atomization enthalpy at 298.15 K (kcal/mol): -1819.039404434
Atomization free energy at 298.15 K (kcal/mol): -1673.0858311061