Molecule SMILES: CC12CN1CCOCC2
Rotational constants A, B, C (GHz): 2.45464, 1.58036, 1.19757
Dipole moment mu (Debye): 0.9945
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1130.9348
Zero-point vibrational energy (Hartree): 0.195709
Internal energy at 0 K (Hartree): -404.325817
Internal energy at 298.15 K (Hartree): -404.317456
Enthalpy at 298.15 K (Hartree): -404.316512
Free energy at 298.15 K (Hartree): -404.358107
Heat capacity at 298.15 K (cal/mol K): 33.714
Atomization energy at 0 K (kcal/mol): -2037.160277816
Atomization energy at 298.15 K (kcal/mol): -2051.4662279981
Atomization enthalpy at 298.15 K (kcal/mol): -2063.914124031
Atomization free energy at 298.15 K (kcal/mol): -1887.8030956721