Molecule SMILES: CC12CC(C#N)C1O2
Rotational constants A, B, C (GHz): 5.89078, 1.37457, 1.27207
Dipole moment mu (Debye): 5.4415
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 957.6548
Zero-point vibrational energy (Hartree): 0.118231
Internal energy at 0 K (Hartree): -362.644784
Internal energy at 298.15 K (Hartree): -362.637406
Enthalpy at 298.15 K (Hartree): -362.636462
Free energy at 298.15 K (Hartree): -362.676386
Heat capacity at 298.15 K (cal/mol K): 27.266
Atomization energy at 0 K (kcal/mol): -1514.6818517091
Atomization energy at 298.15 K (kcal/mol): -1523.3841465211
Atomization enthalpy at 298.15 K (kcal/mol): -1531.681698028
Atomization free energy at 298.15 K (kcal/mol): -1414.132947094