Molecule SMILES: COCC(C)C#N
Rotational constants A, B, C (GHz): 5.65588, 1.37448, 1.1651
Dipole moment mu (Debye): 3.797
Isotropic polarizability alpha (Bohr^3): 62.02
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1004.2344
Zero-point vibrational energy (Hartree): 0.135337
Internal energy at 0 K (Hartree): -325.785476
Internal energy at 298.15 K (Hartree): -325.777074
Enthalpy at 298.15 K (Hartree): -325.77613
Free energy at 298.15 K (Hartree): -325.818433
Heat capacity at 298.15 K (cal/mol K): 28.484
Atomization energy at 0 K (kcal/mol): -1506.4727789711
Atomization energy at 298.15 K (kcal/mol): -1515.420429802
Atomization enthalpy at 298.15 K (kcal/mol): -1524.311604823
Atomization free energy at 298.15 K (kcal/mol): -1402.530305684