Molecule SMILES: O=C1CNC1C1CO1
Rotational constants A, B, C (GHz): 3.75643, 1.70939, 1.40604
Dipole moment mu (Debye): 3.6987
Isotropic polarizability alpha (Bohr^3): 61.67
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 890.9069
Zero-point vibrational energy (Hartree): 0.118317
Internal energy at 0 K (Hartree): -399.758387
Internal energy at 298.15 K (Hartree): -399.751074
Enthalpy at 298.15 K (Hartree): -399.75013
Free energy at 298.15 K (Hartree): -399.790703
Heat capacity at 298.15 K (cal/mol K): 26.346
Atomization energy at 0 K (kcal/mol): -1449.2929038731
Atomization energy at 298.15 K (kcal/mol): -1458.035359261
Atomization enthalpy at 298.15 K (kcal/mol): -1466.332910768
Atomization free energy at 298.15 K (kcal/mol): -1348.936017012