Molecule SMILES: C#CC#CC1=NCCO1
Rotational constants A, B, C (GHz): 8.08744, 0.67792, 0.63043
Dipole moment mu (Debye): 1.2908
Isotropic polarizability alpha (Bohr^3): 92.31
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0591
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1681.3627
Zero-point vibrational energy (Hartree): 0.100455
Internal energy at 0 K (Hartree): -399.505677
Internal energy at 298.15 K (Hartree): -399.497336
Enthalpy at 298.15 K (Hartree): -399.496392
Free energy at 298.15 K (Hartree): -399.539618
Heat capacity at 298.15 K (cal/mol K): 29.394
Atomization energy at 0 K (kcal/mol): -1523.885526212
Atomization energy at 298.15 K (kcal/mol): -1531.0956046221
Atomization enthalpy at 298.15 K (kcal/mol): -1538.799532615
Atomization free energy at 298.15 K (kcal/mol): -1429.0482085151