Molecule SMILES: C#Cc1nc(on1)N
Rotational constants A, B, C (GHz): 7.43451, 1.37736, 1.16277
Dipole moment mu (Debye): 2.9842
Isotropic polarizability alpha (Bohr^3): 61.54
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 935.297
Zero-point vibrational energy (Hartree): 0.07236
Internal energy at 0 K (Hartree): -393.552184
Internal energy at 298.15 K (Hartree): -393.545393
Enthalpy at 298.15 K (Hartree): -393.544449
Free energy at 298.15 K (Hartree): -393.582962
Heat capacity at 298.15 K (cal/mol K): 25.178
Atomization energy at 0 K (kcal/mol): -1159.708795535
Atomization energy at 298.15 K (kcal/mol): -1165.223972136
Atomization enthalpy at 298.15 K (kcal/mol): -1171.149539623
Atomization free energy at 298.15 K (kcal/mol): -1084.76853321