Molecule SMILES: O=C1C2C3NC2(C#C)C13
Rotational constants A, B, C (GHz): 2.70859, 1.68405, 1.20052
Dipole moment mu (Debye): 2.331
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 992.8503
Zero-point vibrational energy (Hartree): 0.100291
Internal energy at 0 K (Hartree): -399.428437
Internal energy at 298.15 K (Hartree): -399.421376
Enthalpy at 298.15 K (Hartree): -399.420432
Free energy at 298.15 K (Hartree): -399.46
Heat capacity at 298.15 K (cal/mol K): 27.689
Atomization energy at 0 K (kcal/mol): -1475.416731052
Atomization energy at 298.15 K (kcal/mol): -1483.430020982
Atomization enthalpy at 298.15 K (kcal/mol): -1491.133948975
Atomization free energy at 298.15 K (kcal/mol): -1379.087196953