Molecule SMILES: c1c(c(coc1=O)N)O
Rotational constants A, B, C (GHz): 3.22122, 1.38726, 0.97078
Dipole moment mu (Debye): 5.3826
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.1653
Electronic spatial extent r2 (Bohr^2): 1114.1139
Zero-point vibrational energy (Hartree): 0.101676
Internal energy at 0 K (Hartree): -473.878746
Internal energy at 298.15 K (Hartree): -473.871007
Enthalpy at 298.15 K (Hartree): -473.870062
Free energy at 298.15 K (Hartree): -473.9108
Heat capacity at 298.15 K (cal/mol K): 29.753
Atomization energy at 0 K (kcal/mol): -1484.637975807
Atomization energy at 298.15 K (kcal/mol): -1492.2245596171
Atomization enthalpy at 298.15 K (kcal/mol): -1499.927860101
Atomization free energy at 298.15 K (kcal/mol): -1388.104501283