Molecule SMILES: Cc1nc(no1)OC=O
Rotational constants A, B, C (GHz): 7.17647, 0.86128, 0.78018
Dipole moment mu (Debye): 4.4358
Isotropic polarizability alpha (Bohr^3): 62.6
HOMO energy (Hartree): -0.2905
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1368.203
Zero-point vibrational energy (Hartree): 0.087888
Internal energy at 0 K (Hartree): -489.908492
Internal energy at 298.15 K (Hartree): -489.900363
Enthalpy at 298.15 K (Hartree): -489.899419
Free energy at 298.15 K (Hartree): -489.942624
Heat capacity at 298.15 K (cal/mol K): 27.251
Atomization energy at 0 K (kcal/mol): -1354.6996871771
Atomization energy at 298.15 K (kcal/mol): -1361.152362224
Atomization enthalpy at 298.15 K (kcal/mol): -1368.2632942121
Atomization free energy at 298.15 K (kcal/mol): -1265.847550322