Molecule SMILES: CC1(CO)CC1(C)C#N
Rotational constants A, B, C (GHz): 2.24383, 1.34586, 0.99135
Dipole moment mu (Debye): 3.1642
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1255.3102
Zero-point vibrational energy (Hartree): 0.168681
Internal energy at 0 K (Hartree): -403.154218
Internal energy at 298.15 K (Hartree): -403.143892
Enthalpy at 298.15 K (Hartree): -403.142947
Free energy at 298.15 K (Hartree): -403.189091
Heat capacity at 298.15 K (cal/mol K): 37.599
Atomization energy at 0 K (kcal/mol): -1929.8229808391
Atomization energy at 298.15 K (kcal/mol): -1941.118770348
Atomization enthalpy at 298.15 K (kcal/mol): -1952.380046862
Atomization free energy at 298.15 K (kcal/mol): -1795.457616214