Molecule SMILES: OCCC1CN1C=O
Rotational constants A, B, C (GHz): 3.63649, 1.12761, 0.95018
Dipole moment mu (Debye): 3.7472
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1210.5954
Zero-point vibrational energy (Hartree): 0.140985
Internal energy at 0 K (Hartree): -400.982872
Internal energy at 298.15 K (Hartree): -400.974198
Enthalpy at 298.15 K (Hartree): -400.973253
Free energy at 298.15 K (Hartree): -401.016793
Heat capacity at 298.15 K (cal/mol K): 30.2
Atomization energy at 0 K (kcal/mol): -1589.816641824
Atomization energy at 298.15 K (kcal/mol): -1599.482162951
Atomization enthalpy at 298.15 K (kcal/mol): -1608.965078959
Atomization free energy at 298.15 K (kcal/mol): -1477.0959451361