Molecule SMILES: CN1C2CCOCC12C
Rotational constants A, B, C (GHz): 2.1694, 1.62268, 1.41278
Dipole moment mu (Debye): 1.1438
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1095.5024
Zero-point vibrational energy (Hartree): 0.195044
Internal energy at 0 K (Hartree): -404.327291
Internal energy at 298.15 K (Hartree): -404.318431
Enthalpy at 298.15 K (Hartree): -404.317487
Free energy at 298.15 K (Hartree): -404.360106
Heat capacity at 298.15 K (cal/mol K): 34.621
Atomization energy at 0 K (kcal/mol): -2038.085226082
Atomization energy at 298.15 K (kcal/mol): -2052.078049273
Atomization enthalpy at 298.15 K (kcal/mol): -2064.525945306
Atomization free energy at 298.15 K (kcal/mol): -1889.057486163