Molecule SMILES: c1nc2c(o1)OCC=C2
Rotational constants A, B, C (GHz): 3.77971, 1.69929, 1.19242
Dipole moment mu (Debye): 1.6916
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.1977
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 953.934
Zero-point vibrational energy (Hartree): 0.103756
Internal energy at 0 K (Hartree): -436.713343
Internal energy at 298.15 K (Hartree): -436.70697
Enthalpy at 298.15 K (Hartree): -436.706026
Free energy at 298.15 K (Hartree): -436.74417
Heat capacity at 298.15 K (cal/mol K): 24.813
Atomization energy at 0 K (kcal/mol): -1517.5219574431
Atomization energy at 298.15 K (kcal/mol): -1525.966346056
Atomization enthalpy at 298.15 K (kcal/mol): -1533.670274049
Atomization free energy at 298.15 K (kcal/mol): -1420.474553048