Molecule SMILES: CCC12CN1CCOC2
Rotational constants A, B, C (GHz): 3.04522, 1.26922, 1.06762
Dipole moment mu (Debye): 0.4326
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1233.3894
Zero-point vibrational energy (Hartree): 0.195593
Internal energy at 0 K (Hartree): -404.325411
Internal energy at 298.15 K (Hartree): -404.31672
Enthalpy at 298.15 K (Hartree): -404.315776
Free energy at 298.15 K (Hartree): -404.358678
Heat capacity at 298.15 K (cal/mol K): 33.766
Atomization energy at 0 K (kcal/mol): -2036.905509162
Atomization energy at 298.15 K (kcal/mol): -2051.004381374
Atomization enthalpy at 298.15 K (kcal/mol): -2063.452277407
Atomization free energy at 298.15 K (kcal/mol): -1888.161403311