Molecule SMILES: Cc1c(nco1)C#C
Rotational constants A, B, C (GHz): 3.5948, 1.94952, 1.27406
Dipole moment mu (Debye): 2.2349
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 892.8313
Zero-point vibrational energy (Hartree): 0.095057
Internal energy at 0 K (Hartree): -361.471178
Internal energy at 298.15 K (Hartree): -361.46396
Enthalpy at 298.15 K (Hartree): -361.463016
Free energy at 298.15 K (Hartree): -361.502653
Heat capacity at 298.15 K (cal/mol K): 26.246
Atomization energy at 0 K (kcal/mol): -1406.085144169
Atomization energy at 298.15 K (kcal/mol): -1413.110734933
Atomization enthalpy at 298.15 K (kcal/mol): -1420.22229443
Atomization free energy at 298.15 K (kcal/mol): -1318.827507683