Molecule SMILES: NC(C#C)C1=CC=CO1
Rotational constants A, B, C (GHz): 3.24414, 1.14025, 1.05781
Dipole moment mu (Debye): 0.5379
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1187.4636
Zero-point vibrational energy (Hartree): 0.124514
Internal energy at 0 K (Hartree): -400.727347
Internal energy at 298.15 K (Hartree): -400.71891
Enthalpy at 298.15 K (Hartree): -400.717966
Free energy at 298.15 K (Hartree): -400.760918
Heat capacity at 298.15 K (cal/mol K): 31.381
Atomization energy at 0 K (kcal/mol): -1662.642826328
Atomization energy at 298.15 K (kcal/mol): -1671.5697693621
Atomization enthalpy at 298.15 K (kcal/mol): -1680.459689365
Atomization free energy at 298.15 K (kcal/mol): -1554.202368529