Molecule SMILES: CC#CC(=NO)COC
Rotational constants A, B, C (GHz): 2.48951, 0.81585, 0.62166
Dipole moment mu (Debye): 2.0043
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1792.2536
Zero-point vibrational energy (Hartree): 0.143321
Internal energy at 0 K (Hartree): -439.002892
Internal energy at 298.15 K (Hartree): -438.99185
Enthalpy at 298.15 K (Hartree): -438.990906
Free energy at 298.15 K (Hartree): -439.041125
Heat capacity at 298.15 K (cal/mol K): 36.676
Atomization energy at 0 K (kcal/mol): -1698.531321056
Atomization energy at 298.15 K (kcal/mol): -1707.6000811241
Atomization enthalpy at 298.15 K (kcal/mol): -1717.675993137
Atomization free energy at 298.15 K (kcal/mol): -1579.389324771