Molecule SMILES: CN1C2C(O)CC2C1=O
Rotational constants A, B, C (GHz): 2.40555, 1.67576, 1.23039
Dipole moment mu (Debye): 4.0969
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1054.6429
Zero-point vibrational energy (Hartree): 0.147739
Internal energy at 0 K (Hartree): -439.086873
Internal energy at 298.15 K (Hartree): -439.078261
Enthalpy at 298.15 K (Hartree): -439.077316
Free energy at 298.15 K (Hartree): -439.120263
Heat capacity at 298.15 K (cal/mol K): 31.7
Atomization energy at 0 K (kcal/mol): -1751.2301543851
Atomization energy at 298.15 K (kcal/mol): -1761.823761323
Atomization enthalpy at 298.15 K (kcal/mol): -1771.899045827
Atomization free energy at 298.15 K (kcal/mol): -1629.049132013