Molecule SMILES: CC1C=CC2NC1C2=O
Rotational constants A, B, C (GHz): 2.30497, 1.84509, 1.49532
Dipole moment mu (Debye): 3.2709
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 973.8489
Zero-point vibrational energy (Hartree): 0.149332
Internal energy at 0 K (Hartree): -401.944751
Internal energy at 298.15 K (Hartree): -401.937229
Enthalpy at 298.15 K (Hartree): -401.936285
Free energy at 298.15 K (Hartree): -401.976463
Heat capacity at 298.15 K (cal/mol K): 29.893
Atomization energy at 0 K (kcal/mol): -1798.72317305
Atomization energy at 298.15 K (kcal/mol): -1810.0013923071
Atomization enthalpy at 298.15 K (kcal/mol): -1820.07730432
Atomization free energy at 298.15 K (kcal/mol): -1675.7452142481