Molecule SMILES: O=CC1C2CN(C=O)C12
Rotational constants A, B, C (GHz): 2.63407, 1.27439, 1.01705
Dipole moment mu (Debye): 4.3272
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1164.6637
Zero-point vibrational energy (Hartree): 0.123571
Internal energy at 0 K (Hartree): -437.870522
Internal energy at 298.15 K (Hartree): -437.862414
Enthalpy at 298.15 K (Hartree): -437.861469
Free energy at 298.15 K (Hartree): -437.904121
Heat capacity at 298.15 K (cal/mol K): 29.171
Atomization energy at 0 K (kcal/mol): -1615.81057464
Atomization energy at 298.15 K (kcal/mol): -1624.9433406261
Atomization enthalpy at 298.15 K (kcal/mol): -1633.83263312
Atomization free energy at 298.15 K (kcal/mol): -1507.131663421