Molecule SMILES: COCC12NC1C1CC21
Rotational constants A, B, C (GHz): 4.13859, 1.05967, 1.03964
Dipole moment mu (Debye): 2.4594
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1249.0424
Zero-point vibrational energy (Hartree): 0.170612
Internal energy at 0 K (Hartree): -403.044182
Internal energy at 298.15 K (Hartree): -403.03564
Enthalpy at 298.15 K (Hartree): -403.034696
Free energy at 298.15 K (Hartree): -403.077665
Heat capacity at 298.15 K (cal/mol K): 32.648
Atomization energy at 0 K (kcal/mol): -1860.774400515
Atomization energy at 298.15 K (kcal/mol): -1873.18966608
Atomization enthalpy at 298.15 K (kcal/mol): -1884.451570103
Atomization free energy at 298.15 K (kcal/mol): -1725.5367983801