Molecule SMILES: CCN1CC2OCC12C
Rotational constants A, B, C (GHz): 2.78739, 1.26628, 1.06486
Dipole moment mu (Debye): 2.2449
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1251.8579
Zero-point vibrational energy (Hartree): 0.193216
Internal energy at 0 K (Hartree): -404.302496
Internal energy at 298.15 K (Hartree): -404.293254
Enthalpy at 298.15 K (Hartree): -404.29231
Free energy at 298.15 K (Hartree): -404.336314
Heat capacity at 298.15 K (cal/mol K): 35.073
Atomization energy at 0 K (kcal/mol): -2022.526140427
Atomization energy at 298.15 K (kcal/mol): -2036.27925518
Atomization enthalpy at 298.15 K (kcal/mol): -2048.727151213
Atomization free energy at 298.15 K (kcal/mol): -1874.127792035