Molecule SMILES: CCOC12CC3C1N3C2
Rotational constants A, B, C (GHz): 4.48523, 1.03068, 0.98621
Dipole moment mu (Debye): 2.0678
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1288.9305
Zero-point vibrational energy (Hartree): 0.170742
Internal energy at 0 K (Hartree): -403.072888
Internal energy at 298.15 K (Hartree): -403.064582
Enthalpy at 298.15 K (Hartree): -403.063637
Free energy at 298.15 K (Hartree): -403.106412
Heat capacity at 298.15 K (cal/mol K): 31.74
Atomization energy at 0 K (kcal/mol): -1878.787673869
Atomization energy at 298.15 K (kcal/mol): -1891.351031558
Atomization enthalpy at 298.15 K (kcal/mol): -1902.612308072
Atomization free energy at 298.15 K (kcal/mol): -1743.575799603