Molecule SMILES: CC1(C)CC(C#N)C1=O
Rotational constants A, B, C (GHz): 2.89615, 1.13465, 1.03864
Dipole moment mu (Debye): 5.4121
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1233.4022
Zero-point vibrational energy (Hartree): 0.145528
Internal energy at 0 K (Hartree): -401.979659
Internal energy at 298.15 K (Hartree): -401.970218
Enthalpy at 298.15 K (Hartree): -401.969274
Free energy at 298.15 K (Hartree): -402.01428
Heat capacity at 298.15 K (cal/mol K): 34.148
Atomization energy at 0 K (kcal/mol): -1820.6282572221
Atomization energy at 298.15 K (kcal/mol): -1830.7022867081
Atomization enthalpy at 298.15 K (kcal/mol): -1840.778198721
Atomization free energy at 298.15 K (kcal/mol): -1699.4757221011