Molecule SMILES: COCC1CN1CCO
Rotational constants A, B, C (GHz): 2.85277, 0.87577, 0.77558
Dipole moment mu (Debye): 3.0294
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1576.5621
Zero-point vibrational energy (Hartree): 0.192535
Internal energy at 0 K (Hartree): -441.428628
Internal energy at 298.15 K (Hartree): -441.418142
Enthalpy at 298.15 K (Hartree): -441.417197
Free energy at 298.15 K (Hartree): -441.465688
Heat capacity at 298.15 K (cal/mol K): 37.038
Atomization energy at 0 K (kcal/mol): -1964.999252852
Atomization energy at 298.15 K (kcal/mol): -1977.9711189001
Atomization enthalpy at 298.15 K (kcal/mol): -1990.418387424
Atomization free energy at 298.15 K (kcal/mol): -1818.3792649661