Molecule SMILES: CC1N2C(=O)CC12C
Rotational constants A, B, C (GHz): 2.89524, 2.0872, 1.53387
Dipole moment mu (Debye): 4.1795
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 888.031
Zero-point vibrational energy (Hartree): 0.140856
Internal energy at 0 K (Hartree): -363.856737
Internal energy at 298.15 K (Hartree): -363.848802
Enthalpy at 298.15 K (Hartree): -363.847857
Free energy at 298.15 K (Hartree): -363.888647
Heat capacity at 298.15 K (cal/mol K): 29.796
Atomization energy at 0 K (kcal/mol): -1647.341646872
Atomization energy at 298.15 K (kcal/mol): -1657.471524659
Atomization enthalpy at 298.15 K (kcal/mol): -1666.954440667
Atomization free energy at 298.15 K (kcal/mol): -1533.615053257