Molecule SMILES: OC(CC1CN1)C=O
Rotational constants A, B, C (GHz): 5.81038, 0.96823, 0.91393
Dipole moment mu (Debye): 2.7555
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1253.3807
Zero-point vibrational energy (Hartree): 0.140888
Internal energy at 0 K (Hartree): -400.973788
Internal energy at 298.15 K (Hartree): -400.965363
Enthalpy at 298.15 K (Hartree): -400.964419
Free energy at 298.15 K (Hartree): -401.007449
Heat capacity at 298.15 K (cal/mol K): 30.01
Atomization energy at 0 K (kcal/mol): -1584.1163500681
Atomization energy at 298.15 K (kcal/mol): -1593.938120936
Atomization enthalpy at 298.15 K (kcal/mol): -1603.421664453
Atomization free energy at 298.15 K (kcal/mol): -1471.23250104