Molecule SMILES: CC1(CO1)C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.32185, 1.51463, 1.21935
Dipole moment mu (Debye): 2.5069
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2833
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1095.0521
Zero-point vibrational energy (Hartree): 0.146216
Internal energy at 0 K (Hartree): -401.935754
Internal energy at 298.15 K (Hartree): -401.926864
Enthalpy at 298.15 K (Hartree): -401.92592
Free energy at 298.15 K (Hartree): -401.969341
Heat capacity at 298.15 K (cal/mol K): 33.23
Atomization energy at 0 K (kcal/mol): -1793.077474577
Atomization energy at 298.15 K (kcal/mol): -1803.4972615221
Atomization enthalpy at 298.15 K (kcal/mol): -1813.573173535
Atomization free energy at 298.15 K (kcal/mol): -1671.27609515