Molecule SMILES: COCC1CC(N1)C#N
Rotational constants A, B, C (GHz): 5.57949, 0.70484, 0.66877
Dipole moment mu (Debye): 5.662
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1674.412
Zero-point vibrational energy (Hartree): 0.15919
Internal energy at 0 K (Hartree): -419.181866
Internal energy at 298.15 K (Hartree): -419.172467
Enthalpy at 298.15 K (Hartree): -419.171523
Free energy at 298.15 K (Hartree): -419.21701
Heat capacity at 298.15 K (cal/mol K): 33.192
Atomization energy at 0 K (kcal/mol): -1798.5681783271
Atomization energy at 298.15 K (kcal/mol): -1809.5564884261
Atomization enthalpy at 298.15 K (kcal/mol): -1820.225396444
Atomization free energy at 298.15 K (kcal/mol): -1670.7502426081