Molecule SMILES: CCC1(COC)CN1C
Rotational constants A, B, C (GHz): 1.72461, 1.43012, 1.02345
Dipole moment mu (Debye): 1.2767
Isotropic polarizability alpha (Bohr^3): 86.14
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1355.1771
Zero-point vibrational energy (Hartree): 0.214926
Internal energy at 0 K (Hartree): -405.508259
Internal energy at 298.15 K (Hartree): -405.497166
Enthalpy at 298.15 K (Hartree): -405.496222
Free energy at 298.15 K (Hartree): -405.545084
Heat capacity at 298.15 K (cal/mol K): 39.759
Atomization energy at 0 K (kcal/mol): -2151.3016548801
Atomization energy at 298.15 K (kcal/mol): -2165.670355962
Atomization enthalpy at 298.15 K (kcal/mol): -2179.304244005
Atomization free energy at 298.15 K (kcal/mol): -1991.419264279