Molecule SMILES: CN1C2COCCC12C
Rotational constants A, B, C (GHz): 2.1988, 1.65625, 1.35752
Dipole moment mu (Debye): 1.1543
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1098.8117
Zero-point vibrational energy (Hartree): 0.195083
Internal energy at 0 K (Hartree): -404.327403
Internal energy at 298.15 K (Hartree): -404.31863
Enthalpy at 298.15 K (Hartree): -404.317686
Free energy at 298.15 K (Hartree): -404.360085
Heat capacity at 298.15 K (cal/mol K): 34.503
Atomization energy at 0 K (kcal/mol): -2038.15550709
Atomization energy at 298.15 K (kcal/mol): -2052.202923564
Atomization enthalpy at 298.15 K (kcal/mol): -2064.650819597
Atomization free energy at 298.15 K (kcal/mol): -1889.044308474