Molecule SMILES: COCC12CN3C1CC23
Rotational constants A, B, C (GHz): 3.86013, 1.06724, 0.97073
Dipole moment mu (Debye): 2.618
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1295.6101
Zero-point vibrational energy (Hartree): 0.170545
Internal energy at 0 K (Hartree): -403.033173
Internal energy at 298.15 K (Hartree): -403.024809
Enthalpy at 298.15 K (Hartree): -403.023865
Free energy at 298.15 K (Hartree): -403.066835
Heat capacity at 298.15 K (cal/mol K): 31.39
Atomization energy at 0 K (kcal/mol): -1853.866153934
Atomization energy at 298.15 K (kcal/mol): -1866.3931161011
Atomization enthalpy at 298.15 K (kcal/mol): -1877.655020124
Atomization free energy at 298.15 K (kcal/mol): -1718.74087591