Molecule SMILES: OCC12CN1C1CCC21
Rotational constants A, B, C (GHz): 3.3126, 1.30968, 1.21257
Dipole moment mu (Debye): 1.8153
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1114.4724
Zero-point vibrational energy (Hartree): 0.172207
Internal energy at 0 K (Hartree): -403.073247
Internal energy at 298.15 K (Hartree): -403.065345
Enthalpy at 298.15 K (Hartree): -403.064401
Free energy at 298.15 K (Hartree): -403.105601
Heat capacity at 298.15 K (cal/mol K): 31.62
Atomization energy at 0 K (kcal/mol): -1879.0129496
Atomization energy at 298.15 K (kcal/mol): -1891.829820925
Atomization enthalpy at 298.15 K (kcal/mol): -1903.091724948
Atomization free energy at 298.15 K (kcal/mol): -1743.066889804