Molecule SMILES: C1c2c(onc2O)CO1
Rotational constants A, B, C (GHz): 3.3841, 1.50896, 1.05751
Dipole moment mu (Debye): 0.8709
Isotropic polarizability alpha (Bohr^3): 63.86
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1041.8806
Zero-point vibrational energy (Hartree): 0.102626
Internal energy at 0 K (Hartree): -473.799071
Internal energy at 298.15 K (Hartree): -473.79206
Enthalpy at 298.15 K (Hartree): -473.791116
Free energy at 298.15 K (Hartree): -473.830883
Heat capacity at 298.15 K (cal/mol K): 26.082
Atomization energy at 0 K (kcal/mol): -1434.6411962321
Atomization energy at 298.15 K (kcal/mol): -1442.684606594
Atomization enthalpy at 298.15 K (kcal/mol): -1450.388534587
Atomization free energy at 298.15 K (kcal/mol): -1337.95586453