Molecule SMILES: c1c(nco1)C(=O)CO
Rotational constants A, B, C (GHz): 4.60085, 1.00086, 0.82623
Dipole moment mu (Debye): 3.3674
Isotropic polarizability alpha (Bohr^3): 65.04
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1283.0456
Zero-point vibrational energy (Hartree): 0.100637
Internal energy at 0 K (Hartree): -473.855186
Internal energy at 298.15 K (Hartree): -473.847132
Enthalpy at 298.15 K (Hartree): -473.846188
Free energy at 298.15 K (Hartree): -473.888639
Heat capacity at 298.15 K (cal/mol K): 28.216
Atomization energy at 0 K (kcal/mol): -1469.8538637671
Atomization energy at 298.15 K (kcal/mol): -1477.242782242
Atomization enthalpy at 298.15 K (kcal/mol): -1484.946710235
Atomization free energy at 298.15 K (kcal/mol): -1374.1982743341