Molecule SMILES: COC=NC(C)C#CC
Rotational constants A, B, C (GHz): 1.88508, 0.92525, 0.64913
Dipole moment mu (Debye): 3.2349
Isotropic polarizability alpha (Bohr^3): 88.27
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1771.9128
Zero-point vibrational energy (Hartree): 0.167029
Internal energy at 0 K (Hartree): -403.120175
Internal energy at 298.15 K (Hartree): -403.108658
Enthalpy at 298.15 K (Hartree): -403.107713
Free energy at 298.15 K (Hartree): -403.159452
Heat capacity at 298.15 K (cal/mol K): 38.153
Atomization energy at 0 K (kcal/mol): -1908.460691952
Atomization energy at 298.15 K (kcal/mol): -1919.0091182421
Atomization enthalpy at 298.15 K (kcal/mol): -1930.270394756
Atomization free energy at 298.15 K (kcal/mol): -1776.858876963