Molecule SMILES: OC12CC(CC#N)(C1)C2
Rotational constants A, B, C (GHz): 4.19531, 0.98076, 0.91939
Dipole moment mu (Debye): 4.3588
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1279.6595
Zero-point vibrational energy (Hartree): 0.147663
Internal energy at 0 K (Hartree): -401.919257
Internal energy at 298.15 K (Hartree): -401.910944
Enthalpy at 298.15 K (Hartree): -401.91
Free energy at 298.15 K (Hartree): -401.952379
Heat capacity at 298.15 K (cal/mol K): 31.917
Atomization energy at 0 K (kcal/mol): -1782.7254586041
Atomization energy at 298.15 K (kcal/mol): -1793.507318242
Atomization enthalpy at 298.15 K (kcal/mol): -1803.583230255
Atomization free energy at 298.15 K (kcal/mol): -1660.632287492