Molecule SMILES: CC#CCC1COC=N1
Rotational constants A, B, C (GHz): 5.20804, 0.71973, 0.65833
Dipole moment mu (Debye): 1.2994
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1696.9698
Zero-point vibrational energy (Hartree): 0.147386
Internal energy at 0 K (Hartree): -401.93913
Internal energy at 298.15 K (Hartree): -401.929735
Enthalpy at 298.15 K (Hartree): -401.92879
Free energy at 298.15 K (Hartree): -401.97598
Heat capacity at 298.15 K (cal/mol K): 32.037
Atomization energy at 0 K (kcal/mol): -1795.195944961
Atomization energy at 298.15 K (kcal/mol): -1805.2988398611
Atomization enthalpy at 298.15 K (kcal/mol): -1815.374124365
Atomization free energy at 298.15 K (kcal/mol): -1675.4421274011