Molecule SMILES: C#CCn1c(ccn1)O
Rotational constants A, B, C (GHz): 2.94951, 1.31371, 1.04965
Dipole moment mu (Debye): 2.804
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1132.9131
Zero-point vibrational energy (Hartree): 0.112412
Internal energy at 0 K (Hartree): -416.781864
Internal energy at 298.15 K (Hartree): -416.77345
Enthalpy at 298.15 K (Hartree): -416.772506
Free energy at 298.15 K (Hartree): -416.815786
Heat capacity at 298.15 K (cal/mol K): 30.682
Atomization energy at 0 K (kcal/mol): -1548.248563137
Atomization energy at 298.15 K (kcal/mol): -1556.300758625
Atomization enthalpy at 298.15 K (kcal/mol): -1564.597682623
Atomization free energy at 298.15 K (kcal/mol): -1446.4057349641