Molecule SMILES: CCOC(CC#N)C#C
Rotational constants A, B, C (GHz): 1.67663, 1.27381, 0.75851
Dipole moment mu (Debye): 4.2592
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1483.0645
Zero-point vibrational energy (Hartree): 0.144359
Internal energy at 0 K (Hartree): -401.921573
Internal energy at 298.15 K (Hartree): -401.911268
Enthalpy at 298.15 K (Hartree): -401.910324
Free energy at 298.15 K (Hartree): -401.957882
Heat capacity at 298.15 K (cal/mol K): 35.804
Atomization energy at 0 K (kcal/mol): -1784.1787694481
Atomization energy at 298.15 K (kcal/mol): -1793.710631158
Atomization enthalpy at 298.15 K (kcal/mol): -1803.786543171
Atomization free energy at 298.15 K (kcal/mol): -1664.085469519