Molecule SMILES: OC12C3NC3C1C2C#C
Rotational constants A, B, C (GHz): 2.52256, 1.64806, 1.24441
Dipole moment mu (Debye): 1.8419
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1022.9293
Zero-point vibrational energy (Hartree): 0.122299
Internal energy at 0 K (Hartree): -400.605968
Internal energy at 298.15 K (Hartree): -400.598041
Enthalpy at 298.15 K (Hartree): -400.597096
Free energy at 298.15 K (Hartree): -400.637922
Heat capacity at 298.15 K (cal/mol K): 31.658
Atomization energy at 0 K (kcal/mol): -1586.476411417
Atomization energy at 298.15 K (kcal/mol): -1595.7233840411
Atomization enthalpy at 298.15 K (kcal/mol): -1604.612676535
Atomization free energy at 298.15 K (kcal/mol): -1477.021271565