Molecule SMILES: C(CO)c1nc(no1)O
Rotational constants A, B, C (GHz): 5.83375, 0.77965, 0.72442
Dipole moment mu (Debye): 2.8892
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1489.9585
Zero-point vibrational energy (Hartree): 0.112454
Internal energy at 0 K (Hartree): -491.083079
Internal energy at 298.15 K (Hartree): -491.074534
Enthalpy at 298.15 K (Hartree): -491.07359
Free energy at 298.15 K (Hartree): -491.117835
Heat capacity at 298.15 K (cal/mol K): 29.894
Atomization energy at 0 K (kcal/mol): -1463.9119810461
Atomization energy at 298.15 K (kcal/mol): -1471.8807178371
Atomization enthalpy at 298.15 K (kcal/mol): -1480.1776418351
Atomization free energy at 298.15 K (kcal/mol): -1362.0804480351