Molecule SMILES: CC1(C)CCC1(O)C#N
Rotational constants A, B, C (GHz): 2.14653, 1.46992, 1.35295
Dipole moment mu (Debye): 3.3413
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2869
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1108.4425
Zero-point vibrational energy (Hartree): 0.168877
Internal energy at 0 K (Hartree): -403.15873
Internal energy at 298.15 K (Hartree): -403.149055
Enthalpy at 298.15 K (Hartree): -403.148111
Free energy at 298.15 K (Hartree): -403.19245
Heat capacity at 298.15 K (cal/mol K): 36.882
Atomization energy at 0 K (kcal/mol): -1932.6543014471
Atomization energy at 298.15 K (kcal/mol): -1944.3585993151
Atomization enthalpy at 298.15 K (kcal/mol): -1955.620503338
Atomization free energy at 298.15 K (kcal/mol): -1797.5654189451