Molecule SMILES: Cc1cnc(o1)N(=O)=O
Rotational constants A, B, C (GHz): 4.33076, 1.1786, 0.93185
Dipole moment mu (Debye): 5.6775
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.0974
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 1168.818
Zero-point vibrational energy (Hartree): 0.088532
Internal energy at 0 K (Hartree): -489.827704
Internal energy at 298.15 K (Hartree): -489.820082
Enthalpy at 298.15 K (Hartree): -489.819138
Free energy at 298.15 K (Hartree): -489.860703
Heat capacity at 298.15 K (cal/mol K): 26.614
Atomization energy at 0 K (kcal/mol): -1304.004490085
Atomization energy at 298.15 K (kcal/mol): -1310.775312195
Atomization enthalpy at 298.15 K (kcal/mol): -1317.8862441831
Atomization free energy at 298.15 K (kcal/mol): -1214.441385533