Molecule SMILES: COCC1C2C3NC3C12
Rotational constants A, B, C (GHz): 4.04397, 0.95935, 0.87981
Dipole moment mu (Debye): 2.2095
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1387.179
Zero-point vibrational energy (Hartree): 0.170505
Internal energy at 0 K (Hartree): -403.034689
Internal energy at 298.15 K (Hartree): -403.026215
Enthalpy at 298.15 K (Hartree): -403.02527
Free energy at 298.15 K (Hartree): -403.068244
Heat capacity at 298.15 K (cal/mol K): 32.37
Atomization energy at 0 K (kcal/mol): -1854.8174575781
Atomization energy at 298.15 K (kcal/mol): -1867.2753937551
Atomization enthalpy at 298.15 K (kcal/mol): -1878.536670269
Atomization free energy at 298.15 K (kcal/mol): -1719.625036091