Molecule SMILES: c1c(noc1OC=O)O
Rotational constants A, B, C (GHz): 7.37486, 0.84649, 0.76861
Dipole moment mu (Debye): 2.5776
Isotropic polarizability alpha (Bohr^3): 60.03
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1339.5012
Zero-point vibrational energy (Hartree): 0.076516
Internal energy at 0 K (Hartree): -509.767953
Internal energy at 298.15 K (Hartree): -509.760374
Enthalpy at 298.15 K (Hartree): -509.75943
Free energy at 298.15 K (Hartree): -509.80093
Heat capacity at 298.15 K (cal/mol K): 26.781
Atomization energy at 0 K (kcal/mol): -1278.781138321
Atomization energy at 298.15 K (kcal/mol): -1284.6903905741
Atomization enthalpy at 298.15 K (kcal/mol): -1291.2083265571
Atomization free energy at 298.15 K (kcal/mol): -1195.941792704