Molecule SMILES: COCCN1CC1C#C
Rotational constants A, B, C (GHz): 3.07964, 0.79763, 0.68248
Dipole moment mu (Debye): 0.5706
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1672.5375
Zero-point vibrational energy (Hartree): 0.168311
Internal energy at 0 K (Hartree): -403.062732
Internal energy at 298.15 K (Hartree): -403.052594
Enthalpy at 298.15 K (Hartree): -403.05165
Free energy at 298.15 K (Hartree): -403.09888
Heat capacity at 298.15 K (cal/mol K): 36.074
Atomization energy at 0 K (kcal/mol): -1872.414692465
Atomization energy at 298.15 K (kcal/mol): -1883.8284536661
Atomization enthalpy at 298.15 K (kcal/mol): -1895.090357689
Atomization free energy at 298.15 K (kcal/mol): -1738.8494018151