Molecule SMILES: OC12C3C4N3C1C24C#C
Rotational constants A, B, C (GHz): 2.97186, 1.68938, 1.29113
Dipole moment mu (Debye): 1.3612
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 954.5861
Zero-point vibrational energy (Hartree): 0.098855
Internal energy at 0 K (Hartree): -399.379757
Internal energy at 298.15 K (Hartree): -399.372458
Enthalpy at 298.15 K (Hartree): -399.371513
Free energy at 298.15 K (Hartree): -399.411247
Heat capacity at 298.15 K (cal/mol K): 28.866
Atomization energy at 0 K (kcal/mol): -1444.869592932
Atomization energy at 298.15 K (kcal/mol): -1452.7335357201
Atomization enthalpy at 298.15 K (kcal/mol): -1460.436836204
Atomization free energy at 298.15 K (kcal/mol): -1348.4942506761