Molecule SMILES: COCC12CN3CC1C23
Rotational constants A, B, C (GHz): 4.65091, 1.0157, 0.93967
Dipole moment mu (Debye): 2.4006
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1316.9281
Zero-point vibrational energy (Hartree): 0.171199
Internal energy at 0 K (Hartree): -403.052965
Internal energy at 298.15 K (Hartree): -403.044649
Enthalpy at 298.15 K (Hartree): -403.043705
Free energy at 298.15 K (Hartree): -403.086398
Heat capacity at 298.15 K (cal/mol K): 31.344
Atomization energy at 0 K (kcal/mol): -1866.285812062
Atomization energy at 298.15 K (kcal/mol): -1878.842894661
Atomization enthalpy at 298.15 K (kcal/mol): -1890.104798684
Atomization free energy at 298.15 K (kcal/mol): -1731.016834477