Molecule SMILES: CC#CC1COC=NC1
Rotational constants A, B, C (GHz): 2.88255, 1.03395, 1.00868
Dipole moment mu (Debye): 2.0412
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1313.2546
Zero-point vibrational energy (Hartree): 0.148294
Internal energy at 0 K (Hartree): -401.936921
Internal energy at 298.15 K (Hartree): -401.92792
Enthalpy at 298.15 K (Hartree): -401.926976
Free energy at 298.15 K (Hartree): -401.972756
Heat capacity at 298.15 K (cal/mol K): 31.625
Atomization energy at 0 K (kcal/mol): -1793.8097775801
Atomization energy at 298.15 K (kcal/mol): -1804.159911026
Atomization enthalpy at 298.15 K (kcal/mol): -1814.235823039
Atomization free energy at 298.15 K (kcal/mol): -1673.4190383851