Molecule SMILES: N=C1CC2C=CC(=O)N12
Rotational constants A, B, C (GHz): 2.57195, 2.03239, 1.23764
Dipole moment mu (Debye): 4.7808
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 958.1137
Zero-point vibrational energy (Hartree): 0.11473
Internal energy at 0 K (Hartree): -416.837791
Internal energy at 298.15 K (Hartree): -416.83092
Enthalpy at 298.15 K (Hartree): -416.829976
Free energy at 298.15 K (Hartree): -416.869278
Heat capacity at 298.15 K (cal/mol K): 26.586
Atomization energy at 0 K (kcal/mol): -1583.34325898
Atomization energy at 298.15 K (kcal/mol): -1592.3637008551
Atomization enthalpy at 298.15 K (kcal/mol): -1600.660624853
Atomization free energy at 298.15 K (kcal/mol): -1479.9724463921