Molecule SMILES: O=C1CC(N1)C1CO1
Rotational constants A, B, C (GHz): 4.92136, 1.37451, 1.318
Dipole moment mu (Debye): 4.6375
Isotropic polarizability alpha (Bohr^3): 61.85
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 945.3083
Zero-point vibrational energy (Hartree): 0.118887
Internal energy at 0 K (Hartree): -399.792642
Internal energy at 298.15 K (Hartree): -399.785374
Enthalpy at 298.15 K (Hartree): -399.784429
Free energy at 298.15 K (Hartree): -399.824848
Heat capacity at 298.15 K (cal/mol K): 26.425
Atomization energy at 0 K (kcal/mol): -1470.788224668
Atomization energy at 298.15 K (kcal/mol): -1479.558917961
Atomization enthalpy at 298.15 K (kcal/mol): -1487.855841959
Atomization free energy at 298.15 K (kcal/mol): -1370.362311817