Molecule SMILES: CC1C=CC2=C1N=CO2
Rotational constants A, B, C (GHz): 3.24123, 1.65252, 1.16008
Dipole moment mu (Debye): 1.5081
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1024.7888
Zero-point vibrational energy (Hartree): 0.126591
Internal energy at 0 K (Hartree): -400.780929
Internal energy at 298.15 K (Hartree): -400.773949
Enthalpy at 298.15 K (Hartree): -400.773005
Free energy at 298.15 K (Hartree): -400.812294
Heat capacity at 298.15 K (cal/mol K): 27.263
Atomization energy at 0 K (kcal/mol): -1696.2660135661
Atomization energy at 298.15 K (kcal/mol): -1706.1072372131
Atomization enthalpy at 298.15 K (kcal/mol): -1714.997157216
Atomization free energy at 298.15 K (kcal/mol): -1586.4412709131