Molecule SMILES: c1cc2n(c1)C=CCO2
Rotational constants A, B, C (GHz): 3.77234, 1.67799, 1.18665
Dipole moment mu (Debye): 2.2502
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.188
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 990.3509
Zero-point vibrational energy (Hartree): 0.127361
Internal energy at 0 K (Hartree): -400.782634
Internal energy at 298.15 K (Hartree): -400.775915
Enthalpy at 298.15 K (Hartree): -400.774971
Free energy at 298.15 K (Hartree): -400.813661
Heat capacity at 298.15 K (cal/mol K): 26.997
Atomization energy at 0 K (kcal/mol): -1697.335916411
Atomization energy at 298.15 K (kcal/mol): -1707.340919907
Atomization enthalpy at 298.15 K (kcal/mol): -1716.23083991
Atomization free energy at 298.15 K (kcal/mol): -1587.2990757161