Molecule SMILES: CCC12CC(C1)(O2)C#N
Rotational constants A, B, C (GHz): 4.61752, 0.98082, 0.93854
Dipole moment mu (Debye): 4.9294
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1294.8721
Zero-point vibrational energy (Hartree): 0.146513
Internal energy at 0 K (Hartree): -401.90256
Internal energy at 298.15 K (Hartree): -401.893991
Enthalpy at 298.15 K (Hartree): -401.893047
Free energy at 298.15 K (Hartree): -401.935906
Heat capacity at 298.15 K (cal/mol K): 32.228
Atomization energy at 0 K (kcal/mol): -1772.2479408311
Atomization energy at 298.15 K (kcal/mol): -1782.8691581651
Atomization enthalpy at 298.15 K (kcal/mol): -1792.945070178
Atomization free energy at 298.15 K (kcal/mol): -1650.2953317351