Molecule SMILES: CC1C2C3NC1C(=O)C23
Rotational constants A, B, C (GHz): 2.9456, 1.64068, 1.47622
Dipole moment mu (Debye): 2.4249
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 963.2925
Zero-point vibrational energy (Hartree): 0.150524
Internal energy at 0 K (Hartree): -401.960256
Internal energy at 298.15 K (Hartree): -401.953224
Enthalpy at 298.15 K (Hartree): -401.952279
Free energy at 298.15 K (Hartree): -401.991479
Heat capacity at 298.15 K (cal/mol K): 28.581
Atomization energy at 0 K (kcal/mol): -1808.4527000951
Atomization energy at 298.15 K (kcal/mol): -1820.038398762
Atomization enthalpy at 298.15 K (kcal/mol): -1830.113683266
Atomization free energy at 298.15 K (kcal/mol): -1685.1678893921