Molecule SMILES: c1cncc2c1cco2
Rotational constants A, B, C (GHz): 4.07186, 1.67185, 1.18522
Dipole moment mu (Debye): 2.9587
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 951.578
Zero-point vibrational energy (Hartree): 0.105557
Internal energy at 0 K (Hartree): -399.628847
Internal energy at 298.15 K (Hartree): -399.62304
Enthalpy at 298.15 K (Hartree): -399.622095
Free energy at 298.15 K (Hartree): -399.658911
Heat capacity at 298.15 K (cal/mol K): 23.625
Atomization energy at 0 K (kcal/mol): -1601.1758097421
Atomization energy at 298.15 K (kcal/mol): -1609.9759959581
Atomization enthalpy at 298.15 K (kcal/mol): -1617.679296442
Atomization free energy at 298.15 K (kcal/mol): -1503.9056396521