Molecule SMILES: C1C(CN1CC=O)C=O
Rotational constants A, B, C (GHz): 5.92301, 0.65043, 0.62294
Dipole moment mu (Debye): 1.6271
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1719.6933
Zero-point vibrational energy (Hartree): 0.145009
Internal energy at 0 K (Hartree): -439.067319
Internal energy at 298.15 K (Hartree): -439.05804
Enthalpy at 298.15 K (Hartree): -439.057095
Free energy at 298.15 K (Hartree): -439.1031
Heat capacity at 298.15 K (cal/mol K): 32.002
Atomization energy at 0 K (kcal/mol): -1738.959843399
Atomization energy at 298.15 K (kcal/mol): -1749.134901834
Atomization enthalpy at 298.15 K (kcal/mol): -1759.210186338
Atomization free energy at 298.15 K (kcal/mol): -1618.279195046