Molecule SMILES: CC12CC1(CCO2)C#N
Rotational constants A, B, C (GHz): 2.56336, 1.5781, 1.20528
Dipole moment mu (Debye): 3.6224
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1068.8388
Zero-point vibrational energy (Hartree): 0.148167
Internal energy at 0 K (Hartree): -401.963835
Internal energy at 298.15 K (Hartree): -401.955591
Enthalpy at 298.15 K (Hartree): -401.954647
Free energy at 298.15 K (Hartree): -401.996365
Heat capacity at 298.15 K (cal/mol K): 31.603
Atomization energy at 0 K (kcal/mol): -1810.6985548061
Atomization energy at 298.15 K (kcal/mol): -1821.5237125651
Atomization enthalpy at 298.15 K (kcal/mol): -1831.599624578
Atomization free energy at 298.15 K (kcal/mol): -1688.2338983661