Molecule SMILES: COCC1CC(C1)C#N
Rotational constants A, B, C (GHz): 5.73286, 0.67328, 0.64625
Dipole moment mu (Debye): 4.7687
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1738.6423
Zero-point vibrational energy (Hartree): 0.170514
Internal energy at 0 K (Hartree): -403.143421
Internal energy at 298.15 K (Hartree): -403.133854
Enthalpy at 298.15 K (Hartree): -403.132909
Free energy at 298.15 K (Hartree): -403.178801
Heat capacity at 298.15 K (cal/mol K): 33.941
Atomization energy at 0 K (kcal/mol): -1923.0477661661
Atomization energy at 298.15 K (kcal/mol): -1934.819835006
Atomization enthalpy at 298.15 K (kcal/mol): -1946.08111152
Atomization free energy at 298.15 K (kcal/mol): -1789.0005486041