Molecule SMILES: CCN=COC(C)C#C
Rotational constants A, B, C (GHz): 2.88601, 0.80088, 0.67293
Dipole moment mu (Debye): 2.6288
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1734.8347
Zero-point vibrational energy (Hartree): 0.166947
Internal energy at 0 K (Hartree): -403.109892
Internal energy at 298.15 K (Hartree): -403.099135
Enthalpy at 298.15 K (Hartree): -403.098191
Free energy at 298.15 K (Hartree): -403.14686
Heat capacity at 298.15 K (cal/mol K): 37.998
Atomization energy at 0 K (kcal/mol): -1902.008016905
Atomization energy at 298.15 K (kcal/mol): -1913.033350035
Atomization enthalpy at 298.15 K (kcal/mol): -1924.295254058
Atomization free energy at 298.15 K (kcal/mol): -1768.957283635