Molecule SMILES: CC1=CC2C(C1)N2C=O
Rotational constants A, B, C (GHz): 2.65043, 1.42694, 1.21589
Dipole moment mu (Debye): 3.7748
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1101.0584
Zero-point vibrational energy (Hartree): 0.147623
Internal energy at 0 K (Hartree): -401.959026
Internal energy at 298.15 K (Hartree): -401.950838
Enthalpy at 298.15 K (Hartree): -401.949894
Free energy at 298.15 K (Hartree): -401.991934
Heat capacity at 298.15 K (cal/mol K): 30.743
Atomization energy at 0 K (kcal/mol): -1807.6808640251
Atomization energy at 298.15 K (kcal/mol): -1818.541162288
Atomization enthalpy at 298.15 K (kcal/mol): -1828.617074301
Atomization free energy at 298.15 K (kcal/mol): -1685.4534059871