Molecule SMILES: CC(C1OC1C)N1CC1
Rotational constants A, B, C (GHz): 2.44239, 1.31966, 1.04838
Dipole moment mu (Debye): 1.6797
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1263.281
Zero-point vibrational energy (Hartree): 0.192633
Internal energy at 0 K (Hartree): -404.292341
Internal energy at 298.15 K (Hartree): -404.282603
Enthalpy at 298.15 K (Hartree): -404.281659
Free energy at 298.15 K (Hartree): -404.327385
Heat capacity at 298.15 K (cal/mol K): 36.246
Atomization energy at 0 K (kcal/mol): -2016.1537865321
Atomization energy at 298.15 K (kcal/mol): -2029.595656821
Atomization enthalpy at 298.15 K (kcal/mol): -2042.043552854
Atomization free energy at 298.15 K (kcal/mol): -1868.524764174