Molecule SMILES: Cc1c(nco1)CC#C
Rotational constants A, B, C (GHz): 3.2175, 1.2502, 0.93585
Dipole moment mu (Debye): 1.475
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1205.3447
Zero-point vibrational energy (Hartree): 0.123349
Internal energy at 0 K (Hartree): -400.755169
Internal energy at 298.15 K (Hartree): -400.746529
Enthalpy at 298.15 K (Hartree): -400.745585
Free energy at 298.15 K (Hartree): -400.789381
Heat capacity at 298.15 K (cal/mol K): 31.177
Atomization energy at 0 K (kcal/mol): -1680.1013817261
Atomization energy at 298.15 K (kcal/mol): -1688.9009404331
Atomization enthalpy at 298.15 K (kcal/mol): -1697.790860436
Atomization free energy at 298.15 K (kcal/mol): -1572.0631571961