Molecule SMILES: COCCC1(C)CN1C
Rotational constants A, B, C (GHz): 2.80738, 0.83947, 0.73785
Dipole moment mu (Debye): 0.6756
Isotropic polarizability alpha (Bohr^3): 87.4
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1674.8359
Zero-point vibrational energy (Hartree): 0.214665
Internal energy at 0 K (Hartree): -405.508843
Internal energy at 298.15 K (Hartree): -405.49779
Enthalpy at 298.15 K (Hartree): -405.496846
Free energy at 298.15 K (Hartree): -405.545362
Heat capacity at 298.15 K (cal/mol K): 39.792
Atomization energy at 0 K (kcal/mol): -2151.6681201361
Atomization energy at 298.15 K (kcal/mol): -2166.0619215781
Atomization enthalpy at 298.15 K (kcal/mol): -2179.695809621
Atomization free energy at 298.15 K (kcal/mol): -1991.593711781