Molecule SMILES: CCC#Cc1ccno1
Rotational constants A, B, C (GHz): 6.84819, 0.66514, 0.61084
Dipole moment mu (Debye): 3.7434
Isotropic polarizability alpha (Bohr^3): 87.47
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1787.8255
Zero-point vibrational energy (Hartree): 0.12424
Internal energy at 0 K (Hartree): -400.726419
Internal energy at 298.15 K (Hartree): -400.717874
Enthalpy at 298.15 K (Hartree): -400.71693
Free energy at 298.15 K (Hartree): -400.761352
Heat capacity at 298.15 K (cal/mol K): 30.06
Atomization energy at 0 K (kcal/mol): -1662.0604979761
Atomization energy at 298.15 K (kcal/mol): -1670.9196700381
Atomization enthalpy at 298.15 K (kcal/mol): -1679.809590041
Atomization free energy at 298.15 K (kcal/mol): -1554.4747074351