Molecule SMILES: CCn1c(=O)oc(n1)N
Rotational constants A, B, C (GHz): 2.69086, 1.36767, 0.9628
Dipole moment mu (Debye): 3.6179
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1204.8331
Zero-point vibrational energy (Hartree): 0.124916
Internal energy at 0 K (Hartree): -471.254385
Internal energy at 298.15 K (Hartree): -471.245728
Enthalpy at 298.15 K (Hartree): -471.244784
Free energy at 298.15 K (Hartree): -471.288302
Heat capacity at 298.15 K (cal/mol K): 31.296
Atomization energy at 0 K (kcal/mol): -1559.137099305
Atomization energy at 298.15 K (kcal/mol): -1567.924107832
Atomization enthalpy at 298.15 K (kcal/mol): -1576.814027835
Atomization free energy at 298.15 K (kcal/mol): -1450.04152211