Molecule SMILES: CC#CCCOC=NC
Rotational constants A, B, C (GHz): 9.64076, 0.41979, 0.40634
Dipole moment mu (Debye): 3.077
Isotropic polarizability alpha (Bohr^3): 90.69
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 2673.308
Zero-point vibrational energy (Hartree): 0.167233
Internal energy at 0 K (Hartree): -403.121913
Internal energy at 298.15 K (Hartree): -403.110397
Enthalpy at 298.15 K (Hartree): -403.109453
Free energy at 298.15 K (Hartree): -403.162705
Heat capacity at 298.15 K (cal/mol K): 37.424
Atomization energy at 0 K (kcal/mol): -1909.551302594
Atomization energy at 298.15 K (kcal/mol): -1920.100356393
Atomization enthalpy at 298.15 K (kcal/mol): -1931.362260416
Atomization free energy at 298.15 K (kcal/mol): -1778.90016374