Molecule SMILES: O=CC12NC1CCC2=O
Rotational constants A, B, C (GHz): 2.67976, 1.6048, 1.13302
Dipole moment mu (Debye): 3.1402
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1051.9413
Zero-point vibrational energy (Hartree): 0.124738
Internal energy at 0 K (Hartree): -437.903499
Internal energy at 298.15 K (Hartree): -437.895773
Enthalpy at 298.15 K (Hartree): -437.894829
Free energy at 298.15 K (Hartree): -437.935869
Heat capacity at 298.15 K (cal/mol K): 28.916
Atomization energy at 0 K (kcal/mol): -1636.5039389331
Atomization energy at 298.15 K (kcal/mol): -1645.8764133571
Atomization enthalpy at 298.15 K (kcal/mol): -1654.76633336
Atomization free energy at 298.15 K (kcal/mol): -1527.0538191531