Molecule SMILES: CC12CC(O)C1(O2)C#N
Rotational constants A, B, C (GHz): 2.01152, 1.78207, 1.12369
Dipole moment mu (Debye): 4.4364
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1091.985
Zero-point vibrational energy (Hartree): 0.12261
Internal energy at 0 K (Hartree): -437.86463
Internal energy at 298.15 K (Hartree): -437.856104
Enthalpy at 298.15 K (Hartree): -437.85516
Free energy at 298.15 K (Hartree): -437.8977
Heat capacity at 298.15 K (cal/mol K): 31.766
Atomization energy at 0 K (kcal/mol): -1612.1132916121
Atomization energy at 298.15 K (kcal/mol): -1620.983758836
Atomization enthalpy at 298.15 K (kcal/mol): -1629.8736788391
Atomization free energy at 298.15 K (kcal/mol): -1503.102428132