Molecule SMILES: CC#Cc1cocn1
Rotational constants A, B, C (GHz): 9.22048, 0.9995, 0.90686
Dipole moment mu (Debye): 1.4911
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1218.5021
Zero-point vibrational energy (Hartree): 0.095849
Internal energy at 0 K (Hartree): -361.471902
Internal energy at 298.15 K (Hartree): -361.464487
Enthalpy at 298.15 K (Hartree): -361.463543
Free energy at 298.15 K (Hartree): -361.505713
Heat capacity at 298.15 K (cal/mol K): 25.266
Atomization energy at 0 K (kcal/mol): -1406.5394606851
Atomization energy at 298.15 K (kcal/mol): -1413.4414321761
Atomization enthalpy at 298.15 K (kcal/mol): -1420.552991673
Atomization free energy at 298.15 K (kcal/mol): -1320.7476852231