Molecule SMILES: O=CNC12CC(C1)C2=O
Rotational constants A, B, C (GHz): 3.36676, 1.27132, 1.0751
Dipole moment mu (Debye): 0.4343
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1107.1465
Zero-point vibrational energy (Hartree): 0.124459
Internal energy at 0 K (Hartree): -437.877403
Internal energy at 298.15 K (Hartree): -437.869465
Enthalpy at 298.15 K (Hartree): -437.868521
Free energy at 298.15 K (Hartree): -437.910635
Heat capacity at 298.15 K (cal/mol K): 29.289
Atomization energy at 0 K (kcal/mol): -1620.1284640691
Atomization energy at 298.15 K (kcal/mol): -1629.367906585
Atomization enthalpy at 298.15 K (kcal/mol): -1638.257826588
Atomization free energy at 298.15 K (kcal/mol): -1511.219257047