Molecule SMILES: OC1(C=O)C2C3C1CN23
Rotational constants A, B, C (GHz): 3.53159, 1.4626, 1.2872
Dipole moment mu (Debye): 1.5099
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 981.5581
Zero-point vibrational energy (Hartree): 0.123936
Internal energy at 0 K (Hartree): -437.810933
Internal energy at 298.15 K (Hartree): -437.803683
Enthalpy at 298.15 K (Hartree): -437.802738
Free energy at 298.15 K (Hartree): -437.842615
Heat capacity at 298.15 K (cal/mol K): 28.505
Atomization energy at 0 K (kcal/mol): -1578.4179408391
Atomization energy at 298.15 K (kcal/mol): -1588.089109547
Atomization enthalpy at 298.15 K (kcal/mol): -1596.978402041
Atomization free energy at 298.15 K (kcal/mol): -1468.5360948671