Molecule SMILES: CCC1CC2(CN2)CO1
Rotational constants A, B, C (GHz): 4.48126, 0.91272, 0.83339
Dipole moment mu (Debye): 2.3473
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1468.0718
Zero-point vibrational energy (Hartree): 0.194981
Internal energy at 0 K (Hartree): -404.33339
Internal energy at 298.15 K (Hartree): -404.324297
Enthalpy at 298.15 K (Hartree): -404.323353
Free energy at 298.15 K (Hartree): -404.367794
Heat capacity at 298.15 K (cal/mol K): 34.376
Atomization energy at 0 K (kcal/mol): -2041.9124034731
Atomization energy at 298.15 K (kcal/mol): -2055.7590170671
Atomization enthalpy at 298.15 K (kcal/mol): -2068.2069131
Atomization free energy at 298.15 K (kcal/mol): -1893.8817753551