Molecule SMILES: C#Cc1coc(n1)N
Rotational constants A, B, C (GHz): 7.05982, 1.35081, 1.135
Dipole moment mu (Debye): 2.329
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 966.8793
Zero-point vibrational energy (Hartree): 0.084303
Internal energy at 0 K (Hartree): -377.523681
Internal energy at 298.15 K (Hartree): -377.516735
Enthalpy at 298.15 K (Hartree): -377.515791
Free energy at 298.15 K (Hartree): -377.554563
Heat capacity at 298.15 K (cal/mol K): 26.203
Atomization energy at 0 K (kcal/mol): -1290.427077852
Atomization energy at 298.15 K (kcal/mol): -1296.734170811
Atomization enthalpy at 298.15 K (kcal/mol): -1303.252734303
Atomization free energy at 298.15 K (kcal/mol): -1209.174702496