Molecule SMILES: OC1C(C=O)C1N1CC1
Rotational constants A, B, C (GHz): 2.57112, 1.33692, 1.16573
Dipole moment mu (Debye): 3.8322
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1136.4324
Zero-point vibrational energy (Hartree): 0.146015
Internal energy at 0 K (Hartree): -439.036284
Internal energy at 298.15 K (Hartree): -439.027604
Enthalpy at 298.15 K (Hartree): -439.02666
Free energy at 298.15 K (Hartree): -439.070075
Heat capacity at 298.15 K (cal/mol K): 32.166
Atomization energy at 0 K (kcal/mol): -1719.4851015841
Atomization energy at 298.15 K (kcal/mol): -1730.03603791
Atomization enthalpy at 298.15 K (kcal/mol): -1740.111949923
Atomization free energy at 298.15 K (kcal/mol): -1597.555710321