Molecule SMILES: CC1COC=NC1C#C
Rotational constants A, B, C (GHz): 2.20294, 1.65714, 1.2046
Dipole moment mu (Debye): 2.2463
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1087.9196
Zero-point vibrational energy (Hartree): 0.147825
Internal energy at 0 K (Hartree): -401.92769
Internal energy at 298.15 K (Hartree): -401.919129
Enthalpy at 298.15 K (Hartree): -401.918185
Free energy at 298.15 K (Hartree): -401.960753
Heat capacity at 298.15 K (cal/mol K): 32.335
Atomization energy at 0 K (kcal/mol): -1788.017242001
Atomization energy at 298.15 K (kcal/mol): -1798.643479407
Atomization enthalpy at 298.15 K (kcal/mol): -1808.71939142
Atomization free energy at 298.15 K (kcal/mol): -1665.887047858