Molecule SMILES: CC1CC2(CN2)C2OC12
Rotational constants A, B, C (GHz): 3.17132, 1.35474, 1.12636
Dipole moment mu (Debye): 2.9261
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1147.9947
Zero-point vibrational energy (Hartree): 0.172157
Internal energy at 0 K (Hartree): -403.118346
Internal energy at 298.15 K (Hartree): -403.110344
Enthalpy at 298.15 K (Hartree): -403.1094
Free energy at 298.15 K (Hartree): -403.150659
Heat capacity at 298.15 K (cal/mol K): 31.767
Atomization energy at 0 K (kcal/mol): -1907.312977991
Atomization energy at 298.15 K (kcal/mol): -1920.0670984161
Atomization enthalpy at 298.15 K (kcal/mol): -1931.329002439
Atomization free energy at 298.15 K (kcal/mol): -1771.3411903261