Molecule SMILES: C#CCc1ncco1
Rotational constants A, B, C (GHz): 5.84754, 1.36239, 1.21214
Dipole moment mu (Debye): 1.2806
Isotropic polarizability alpha (Bohr^3): 64.41
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 960.6157
Zero-point vibrational energy (Hartree): 0.095668
Internal energy at 0 K (Hartree): -361.458164
Internal energy at 298.15 K (Hartree): -361.451175
Enthalpy at 298.15 K (Hartree): -361.450231
Free energy at 298.15 K (Hartree): -361.490223
Heat capacity at 298.15 K (cal/mol K): 25.199
Atomization energy at 0 K (kcal/mol): -1397.918742043
Atomization energy at 298.15 K (kcal/mol): -1405.088032368
Atomization enthalpy at 298.15 K (kcal/mol): -1412.199591865
Atomization free energy at 298.15 K (kcal/mol): -1311.0275708131