Molecule SMILES: CC1=CC2CC1N=CO2
Rotational constants A, B, C (GHz): 2.85378, 1.72167, 1.52899
Dipole moment mu (Debye): 1.8829
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 952.8184
Zero-point vibrational energy (Hartree): 0.150662
Internal energy at 0 K (Hartree): -401.969917
Internal energy at 298.15 K (Hartree): -401.962862
Enthalpy at 298.15 K (Hartree): -401.961918
Free energy at 298.15 K (Hartree): -402.00107
Heat capacity at 298.15 K (cal/mol K): 28.511
Atomization energy at 0 K (kcal/mol): -1814.5150645441
Atomization energy at 298.15 K (kcal/mol): -1826.086330504
Atomization enthalpy at 298.15 K (kcal/mol): -1836.162242517
Atomization free energy at 298.15 K (kcal/mol): -1691.1863282111