Molecule SMILES: COCC12CC1N1CC21
Rotational constants A, B, C (GHz): 4.06395, 0.97923, 0.90857
Dipole moment mu (Debye): 1.5205
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1364.7202
Zero-point vibrational energy (Hartree): 0.170167
Internal energy at 0 K (Hartree): -403.041838
Internal energy at 298.15 K (Hartree): -403.033226
Enthalpy at 298.15 K (Hartree): -403.032282
Free energy at 298.15 K (Hartree): -403.075606
Heat capacity at 298.15 K (cal/mol K): 32.531
Atomization energy at 0 K (kcal/mol): -1859.3035194191
Atomization energy at 298.15 K (kcal/mol): -1871.6748593541
Atomization enthalpy at 298.15 K (kcal/mol): -1882.936763377
Atomization free energy at 298.15 K (kcal/mol): -1724.2447573491