Molecule SMILES: C#CC1COC=NC1
Rotational constants A, B, C (GHz): 3.29303, 1.88697, 1.69389
Dipole moment mu (Debye): 2.0262
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 827.4873
Zero-point vibrational energy (Hartree): 0.119993
Internal energy at 0 K (Hartree): -362.636719
Internal energy at 298.15 K (Hartree): -362.629608
Enthalpy at 298.15 K (Hartree): -362.628664
Free energy at 298.15 K (Hartree): -362.668098
Heat capacity at 298.15 K (cal/mol K): 26.57
Atomization energy at 0 K (kcal/mol): -1509.6209916241
Atomization energy at 298.15 K (kcal/mol): -1518.4908313391
Atomization enthalpy at 298.15 K (kcal/mol): -1526.788382846
Atomization free energy at 298.15 K (kcal/mol): -1408.932152502