Molecule SMILES: CC12CC1(C#N)C(=O)C2
Rotational constants A, B, C (GHz): 1.98256, 1.8136, 1.15807
Dipole moment mu (Debye): 5.7237
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1079.28
Zero-point vibrational energy (Hartree): 0.12333
Internal energy at 0 K (Hartree): -400.763295
Internal energy at 298.15 K (Hartree): -400.754951
Enthalpy at 298.15 K (Hartree): -400.754006
Free energy at 298.15 K (Hartree): -400.796282
Heat capacity at 298.15 K (cal/mol K): 30.984
Atomization energy at 0 K (kcal/mol): -1685.2005198601
Atomization energy at 298.15 K (kcal/mol): -1694.1858212311
Atomization enthalpy at 298.15 K (kcal/mol): -1703.075113725
Atomization free energy at 298.15 K (kcal/mol): -1576.3935968051