Molecule SMILES: OC1CN(CC1O)C=O
Rotational constants A, B, C (GHz): 3.45073, 1.07788, 0.91508
Dipole moment mu (Debye): 1.7331
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1258.5014
Zero-point vibrational energy (Hartree): 0.148128
Internal energy at 0 K (Hartree): -476.248278
Internal energy at 298.15 K (Hartree): -476.239437
Enthalpy at 298.15 K (Hartree): -476.238493
Free energy at 298.15 K (Hartree): -476.282918
Heat capacity at 298.15 K (cal/mol K): 32.342
Atomization energy at 0 K (kcal/mol): -1715.8373917671
Atomization energy at 298.15 K (kcal/mol): -1726.2866716351
Atomization enthalpy at 298.15 K (kcal/mol): -1736.362583648
Atomization free energy at 298.15 K (kcal/mol): -1594.184731973