Molecule SMILES: COC12CCC1N1CC21
Rotational constants A, B, C (GHz): 2.58818, 1.68742, 1.33336
Dipole moment mu (Debye): 0.5386
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1043.8362
Zero-point vibrational energy (Hartree): 0.171003
Internal energy at 0 K (Hartree): -403.061503
Internal energy at 298.15 K (Hartree): -403.053418
Enthalpy at 298.15 K (Hartree): -403.052474
Free energy at 298.15 K (Hartree): -403.093985
Heat capacity at 298.15 K (cal/mol K): 31.879
Atomization energy at 0 K (kcal/mol): -1871.6434839041
Atomization energy at 298.15 K (kcal/mol): -1884.3455210821
Atomization enthalpy at 298.15 K (kcal/mol): -1895.607425105
Atomization free energy at 298.15 K (kcal/mol): -1735.7777452601