Molecule SMILES: c1nc2c(o1)C=CCO2
Rotational constants A, B, C (GHz): 3.7752, 1.70186, 1.1959
Dipole moment mu (Debye): 2.4083
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.1634
Electronic spatial extent r2 (Bohr^2): 951.5492
Zero-point vibrational energy (Hartree): 0.103887
Internal energy at 0 K (Hartree): -436.714005
Internal energy at 298.15 K (Hartree): -436.707679
Enthalpy at 298.15 K (Hartree): -436.706735
Free energy at 298.15 K (Hartree): -436.744778
Heat capacity at 298.15 K (cal/mol K): 24.653
Atomization energy at 0 K (kcal/mol): -1517.9373684011
Atomization energy at 298.15 K (kcal/mol): -1526.411249937
Atomization enthalpy at 298.15 K (kcal/mol): -1534.11517793
Atomization free energy at 298.15 K (kcal/mol): -1420.85607852