Molecule SMILES: COCC1N(C)C1(C)C
Rotational constants A, B, C (GHz): 2.84901, 0.91233, 0.85932
Dipole moment mu (Debye): 2.1423
Isotropic polarizability alpha (Bohr^3): 87.85
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1545.6274
Zero-point vibrational energy (Hartree): 0.213969
Internal energy at 0 K (Hartree): -405.509973
Internal energy at 298.15 K (Hartree): -405.498641
Enthalpy at 298.15 K (Hartree): -405.497697
Free energy at 298.15 K (Hartree): -405.546432
Heat capacity at 298.15 K (cal/mol K): 40.69
Atomization energy at 0 K (kcal/mol): -2152.377205306
Atomization energy at 298.15 K (kcal/mol): -2166.5959317371
Atomization enthalpy at 298.15 K (kcal/mol): -2180.22981978
Atomization free energy at 298.15 K (kcal/mol): -1992.265146411