Molecule SMILES: Cc1nc(=O)c(no1)N
Rotational constants A, B, C (GHz): 3.33056, 1.45091, 1.01735
Dipole moment mu (Debye): 2.0556
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1097.7331
Zero-point vibrational energy (Hartree): 0.100228
Internal energy at 0 K (Hartree): -470.024901
Internal energy at 298.15 K (Hartree): -470.016537
Enthalpy at 298.15 K (Hartree): -470.015593
Free energy at 298.15 K (Hartree): -470.058502
Heat capacity at 298.15 K (cal/mol K): 29.981
Atomization energy at 0 K (kcal/mol): -1415.476443863
Atomization energy at 298.15 K (kcal/mol): -1422.670207039
Atomization enthalpy at 298.15 K (kcal/mol): -1430.3741350321
Atomization free energy at 298.15 K (kcal/mol): -1319.553535596