Molecule SMILES: COCC1(N)CC1C#N
Rotational constants A, B, C (GHz): 2.42613, 1.07789, 0.85259
Dipole moment mu (Debye): 4.0424
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1396.9563
Zero-point vibrational energy (Hartree): 0.158124
Internal energy at 0 K (Hartree): -419.188604
Internal energy at 298.15 K (Hartree): -419.178659
Enthalpy at 298.15 K (Hartree): -419.177715
Free energy at 298.15 K (Hartree): -419.223804
Heat capacity at 298.15 K (cal/mol K): 35.578
Atomization energy at 0 K (kcal/mol): -1802.796333969
Atomization energy at 298.15 K (kcal/mol): -1813.442024154
Atomization enthalpy at 298.15 K (kcal/mol): -1824.110932172
Atomization free energy at 298.15 K (kcal/mol): -1675.013538754