Molecule SMILES: CC12CC(CC1)(O2)C#N
Rotational constants A, B, C (GHz): 3.61743, 1.28296, 1.1234
Dipole moment mu (Debye): 4.8981
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1118.5631
Zero-point vibrational energy (Hartree): 0.148092
Internal energy at 0 K (Hartree): -401.954415
Internal energy at 298.15 K (Hartree): -401.946473
Enthalpy at 298.15 K (Hartree): -401.945529
Free energy at 298.15 K (Hartree): -401.986518
Heat capacity at 298.15 K (cal/mol K): 31.197
Atomization energy at 0 K (kcal/mol): -1804.7874200261
Atomization energy at 298.15 K (kcal/mol): -1815.8020855031
Atomization enthalpy at 298.15 K (kcal/mol): -1825.877997516
Atomization free energy at 298.15 K (kcal/mol): -1682.0548172431