Molecule SMILES: C#Cc1nc(on1)CN
Rotational constants A, B, C (GHz): 4.3078, 1.00542, 0.82663
Dipole moment mu (Debye): 2.3852
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1319.1445
Zero-point vibrational energy (Hartree): 0.10075
Internal energy at 0 K (Hartree): -432.823363
Internal energy at 298.15 K (Hartree): -432.815057
Enthalpy at 298.15 K (Hartree): -432.814113
Free energy at 298.15 K (Hartree): -432.857026
Heat capacity at 298.15 K (cal/mol K): 29.537
Atomization energy at 0 K (kcal/mol): -1425.685387784
Atomization energy at 298.15 K (kcal/mol): -1432.916173991
Atomization enthalpy at 298.15 K (kcal/mol): -1440.620101984
Atomization free energy at 298.15 K (kcal/mol): -1330.057408747