Molecule SMILES: CC#CCc1cocn1
Rotational constants A, B, C (GHz): 5.06041, 0.78135, 0.68253
Dipole moment mu (Debye): 1.6355
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1596.3072
Zero-point vibrational energy (Hartree): 0.124097
Internal energy at 0 K (Hartree): -400.757917
Internal energy at 298.15 K (Hartree): -400.749112
Enthalpy at 298.15 K (Hartree): -400.748167
Free energy at 298.15 K (Hartree): -400.793705
Heat capacity at 298.15 K (cal/mol K): 30.25
Atomization energy at 0 K (kcal/mol): -1681.8257764581
Atomization energy at 298.15 K (kcal/mol): -1690.5217961801
Atomization enthalpy at 298.15 K (kcal/mol): -1699.411088674
Atomization free energy at 298.15 K (kcal/mol): -1574.7765061121