Molecule SMILES: CCC#CCOC=N
Rotational constants A, B, C (GHz): 4.73151, 0.75903, 0.70392
Dipole moment mu (Debye): 3.8787
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1626.7115
Zero-point vibrational energy (Hartree): 0.140241
Internal energy at 0 K (Hartree): -363.83139
Internal energy at 298.15 K (Hartree): -363.821809
Enthalpy at 298.15 K (Hartree): -363.820865
Free energy at 298.15 K (Hartree): -363.868821
Heat capacity at 298.15 K (cal/mol K): 31.736
Atomization energy at 0 K (kcal/mol): -1631.4361762491
Atomization energy at 298.15 K (kcal/mol): -1640.533174222
Atomization enthalpy at 298.15 K (kcal/mol): -1650.016717739
Atomization free energy at 298.15 K (kcal/mol): -1521.1740598231