Molecule SMILES: CC#CC#CC1NC1C
Rotational constants A, B, C (GHz): 5.26585, 0.54717, 0.51504
Dipole moment mu (Debye): 1.239
Isotropic polarizability alpha (Bohr^3): 103.94
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 2159.4582
Zero-point vibrational energy (Hartree): 0.145826
Internal energy at 0 K (Hartree): -364.749254
Internal energy at 298.15 K (Hartree): -364.73908
Enthalpy at 298.15 K (Hartree): -364.738135
Free energy at 298.15 K (Hartree): -364.786936
Heat capacity at 298.15 K (cal/mol K): 35.128
Atomization energy at 0 K (kcal/mol): -1812.7228988401
Atomization energy at 298.15 K (kcal/mol): -1822.3375917381
Atomization enthalpy at 298.15 K (kcal/mol): -1832.412876242
Atomization free energy at 298.15 K (kcal/mol): -1693.7471924401