Molecule SMILES: CCC1(COC1)N2CC2
Rotational constants A, B, C (GHz): 2.34608, 1.43754, 1.09116
Dipole moment mu (Debye): 1.5294
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1217.2574
Zero-point vibrational energy (Hartree): 0.193451
Internal energy at 0 K (Hartree): -404.290609
Internal energy at 298.15 K (Hartree): -404.281212
Enthalpy at 298.15 K (Hartree): -404.280268
Free energy at 298.15 K (Hartree): -404.325721
Heat capacity at 298.15 K (cal/mol K): 34.972
Atomization energy at 0 K (kcal/mol): -2015.0669409441
Atomization energy at 298.15 K (kcal/mol): -2028.722791802
Atomization enthalpy at 298.15 K (kcal/mol): -2041.170687835
Atomization free energy at 298.15 K (kcal/mol): -1867.480589198