Molecule SMILES: CC12CC(C#N)C1(C)O2
Rotational constants A, B, C (GHz): 2.72589, 1.3107, 1.12294
Dipole moment mu (Debye): 2.9261
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1153.1353
Zero-point vibrational energy (Hartree): 0.145653
Internal energy at 0 K (Hartree): -401.945591
Internal energy at 298.15 K (Hartree): -401.936567
Enthalpy at 298.15 K (Hartree): -401.935623
Free energy at 298.15 K (Hartree): -401.979112
Heat capacity at 298.15 K (cal/mol K): 33.486
Atomization energy at 0 K (kcal/mol): -1799.25028061
Atomization energy at 298.15 K (kcal/mol): -1809.5859813491
Atomization enthalpy at 298.15 K (kcal/mol): -1819.661893362
Atomization free energy at 298.15 K (kcal/mol): -1677.4074855891