Molecule SMILES: COCCN1C(C)C1C
Rotational constants A, B, C (GHz): 3.09823, 0.90763, 0.79842
Dipole moment mu (Debye): 0.7874
Isotropic polarizability alpha (Bohr^3): 87.57
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1577.1093
Zero-point vibrational energy (Hartree): 0.215091
Internal energy at 0 K (Hartree): -405.50871
Internal energy at 298.15 K (Hartree): -405.497697
Enthalpy at 298.15 K (Hartree): -405.496753
Free energy at 298.15 K (Hartree): -405.545229
Heat capacity at 298.15 K (cal/mol K): 39.44
Atomization energy at 0 K (kcal/mol): -2151.584661439
Atomization energy at 298.15 K (kcal/mol): -2166.0035632411
Atomization enthalpy at 298.15 K (kcal/mol): -2179.637451284
Atomization free energy at 298.15 K (kcal/mol): -1991.510253084