Molecule SMILES: CC12CC1(CC2O)C#N
Rotational constants A, B, C (GHz): 2.92647, 1.27738, 1.07155
Dipole moment mu (Debye): 4.3077
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1157.8787
Zero-point vibrational energy (Hartree): 0.146869
Internal energy at 0 K (Hartree): -401.943159
Internal energy at 298.15 K (Hartree): -401.934234
Enthalpy at 298.15 K (Hartree): -401.93329
Free energy at 298.15 K (Hartree): -401.976553
Heat capacity at 298.15 K (cal/mol K): 33.416
Atomization energy at 0 K (kcal/mol): -1797.724178722
Atomization energy at 298.15 K (kcal/mol): -1808.1220028521
Atomization enthalpy at 298.15 K (kcal/mol): -1818.197914865
Atomization free energy at 298.15 K (kcal/mol): -1675.8016900581