Molecule SMILES: CC1CC2C(O)C12C#N
Rotational constants A, B, C (GHz): 2.211, 1.45494, 1.25469
Dipole moment mu (Debye): 4.9247
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1105.8794
Zero-point vibrational energy (Hartree): 0.147433
Internal energy at 0 K (Hartree): -401.935954
Internal energy at 298.15 K (Hartree): -401.927233
Enthalpy at 298.15 K (Hartree): -401.926288
Free energy at 298.15 K (Hartree): -401.968956
Heat capacity at 298.15 K (cal/mol K): 32.976
Atomization energy at 0 K (kcal/mol): -1793.202976377
Atomization energy at 298.15 K (kcal/mol): -1803.7288123431
Atomization enthalpy at 298.15 K (kcal/mol): -1813.804096847
Atomization free energy at 298.15 K (kcal/mol): -1671.034504185