Molecule SMILES: CCN1C2C3OC2C13C
Rotational constants A, B, C (GHz): 3.09181, 1.34459, 1.09691
Dipole moment mu (Debye): 1.5334
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1176.8332
Zero-point vibrational energy (Hartree): 0.16893
Internal energy at 0 K (Hartree): -403.035409
Internal energy at 298.15 K (Hartree): -403.026867
Enthalpy at 298.15 K (Hartree): -403.025923
Free energy at 298.15 K (Hartree): -403.068419
Heat capacity at 298.15 K (cal/mol K): 33.029
Atomization energy at 0 K (kcal/mol): -1855.269264058
Atomization energy at 298.15 K (kcal/mol): -1867.684529623
Atomization enthalpy at 298.15 K (kcal/mol): -1878.946433646
Atomization free energy at 298.15 K (kcal/mol): -1719.734850166