Molecule SMILES: CN1CC(C1)(C=O)C=O
Rotational constants A, B, C (GHz): 2.43626, 1.28407, 0.9731
Dipole moment mu (Debye): 2.9481
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1241.3878
Zero-point vibrational energy (Hartree): 0.144755
Internal energy at 0 K (Hartree): -439.069896
Internal energy at 298.15 K (Hartree): -439.060405
Enthalpy at 298.15 K (Hartree): -439.059461
Free energy at 298.15 K (Hartree): -439.105492
Heat capacity at 298.15 K (cal/mol K): 32.944
Atomization energy at 0 K (kcal/mol): -1740.5769340921
Atomization energy at 298.15 K (kcal/mol): -1750.6189606191
Atomization enthalpy at 298.15 K (kcal/mol): -1760.694872632
Atomization free energy at 298.15 K (kcal/mol): -1619.7801965741