Molecule SMILES: O=COCC12CCC1N2
Rotational constants A, B, C (GHz): 4.27738, 0.88859, 0.85773
Dipole moment mu (Debye): 4.7193
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1380.7149
Zero-point vibrational energy (Hartree): 0.147687
Internal energy at 0 K (Hartree): -439.062946
Internal energy at 298.15 K (Hartree): -439.054444
Enthalpy at 298.15 K (Hartree): -439.0535
Free energy at 298.15 K (Hartree): -439.097357
Heat capacity at 298.15 K (cal/mol K): 30.708
Atomization energy at 0 K (kcal/mol): -1736.2157465421
Atomization energy at 298.15 K (kcal/mol): -1746.87837947
Atomization enthalpy at 298.15 K (kcal/mol): -1756.954291483
Atomization free energy at 298.15 K (kcal/mol): -1614.675410859