Molecule SMILES: OC12C3C1N1C3C21C#C
Rotational constants A, B, C (GHz): 3.0297, 1.67683, 1.27174
Dipole moment mu (Debye): 1.2413
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 960.4145
Zero-point vibrational energy (Hartree): 0.098915
Internal energy at 0 K (Hartree): -399.379165
Internal energy at 298.15 K (Hartree): -399.371921
Enthalpy at 298.15 K (Hartree): -399.370977
Free energy at 298.15 K (Hartree): -399.410582
Heat capacity at 298.15 K (cal/mol K): 28.814
Atomization energy at 0 K (kcal/mol): -1444.498107604
Atomization energy at 298.15 K (kcal/mol): -1452.396563387
Atomization enthalpy at 298.15 K (kcal/mol): -1460.10049138
Atomization free energy at 298.15 K (kcal/mol): -1348.076957191