Molecule SMILES: CC(C1CC1)C(=O)C#N
Rotational constants A, B, C (GHz): 2.07463, 1.44334, 0.93241
Dipole moment mu (Debye): 3.7523
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2831
LUMO energy (Hartree): -0.0825
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1257.7648
Zero-point vibrational energy (Hartree): 0.145747
Internal energy at 0 K (Hartree): -401.959471
Internal energy at 298.15 K (Hartree): -401.949925
Enthalpy at 298.15 K (Hartree): -401.94898
Free energy at 298.15 K (Hartree): -401.994762
Heat capacity at 298.15 K (cal/mol K): 33.878
Atomization energy at 0 K (kcal/mol): -1807.9601055301
Atomization energy at 298.15 K (kcal/mol): -1817.9682465711
Atomization enthalpy at 298.15 K (kcal/mol): -1828.043531075
Atomization free energy at 298.15 K (kcal/mol): -1687.2280014391