Molecule SMILES: COC1C2CN3CC1C23
Rotational constants A, B, C (GHz): 3.25168, 1.45796, 1.34214
Dipole moment mu (Debye): 2.1495
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1046.8929
Zero-point vibrational energy (Hartree): 0.172625
Internal energy at 0 K (Hartree): -403.071778
Internal energy at 298.15 K (Hartree): -403.064154
Enthalpy at 298.15 K (Hartree): -403.06321
Free energy at 298.15 K (Hartree): -403.103993
Heat capacity at 298.15 K (cal/mol K): 29.888
Atomization energy at 0 K (kcal/mol): -1878.091138879
Atomization energy at 298.15 K (kcal/mol): -1891.082457706
Atomization enthalpy at 298.15 K (kcal/mol): -1902.344361729
Atomization free energy at 298.15 K (kcal/mol): -1742.057855332