Molecule SMILES: CC(COCC#N)C#C
Rotational constants A, B, C (GHz): 5.23995, 0.62597, 0.57717
Dipole moment mu (Debye): 3.8965
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1841.1984
Zero-point vibrational energy (Hartree): 0.144377
Internal energy at 0 K (Hartree): -401.914465
Internal energy at 298.15 K (Hartree): -401.90414
Enthalpy at 298.15 K (Hartree): -401.903196
Free energy at 298.15 K (Hartree): -401.950902
Heat capacity at 298.15 K (cal/mol K): 35.722
Atomization energy at 0 K (kcal/mol): -1779.7184354761
Atomization energy at 298.15 K (kcal/mol): -1789.237747006
Atomization enthalpy at 298.15 K (kcal/mol): -1799.313659019
Atomization free energy at 298.15 K (kcal/mol): -1659.705456699