Molecule SMILES: CC12COC1C2N1CC1
Rotational constants A, B, C (GHz): 3.0707, 1.33531, 1.10959
Dipole moment mu (Debye): 1.3543
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1170.9121
Zero-point vibrational energy (Hartree): 0.170308
Internal energy at 0 K (Hartree): -403.063064
Internal energy at 298.15 K (Hartree): -403.054458
Enthalpy at 298.15 K (Hartree): -403.053514
Free energy at 298.15 K (Hartree): -403.09686
Heat capacity at 298.15 K (cal/mol K): 32.564
Atomization energy at 0 K (kcal/mol): -1872.6230254531
Atomization energy at 298.15 K (kcal/mol): -1884.998130442
Atomization enthalpy at 298.15 K (kcal/mol): -1896.260034465
Atomization free energy at 298.15 K (kcal/mol): -1737.581833635