Molecule SMILES: Cc1noc(=O)c(=O)o1
Rotational constants A, B, C (GHz): 3.14474, 1.51231, 1.02775
Dipole moment mu (Debye): 4.5837
Isotropic polarizability alpha (Bohr^3): 59.85
HOMO energy (Hartree): -0.2957
LUMO energy (Hartree): -0.093
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1057.3321
Zero-point vibrational energy (Hartree): 0.0754
Internal energy at 0 K (Hartree): -509.777036
Internal energy at 298.15 K (Hartree): -509.769326
Enthalpy at 298.15 K (Hartree): -509.768381
Free energy at 298.15 K (Hartree): -509.809885
Heat capacity at 298.15 K (cal/mol K): 27.245
Atomization energy at 0 K (kcal/mol): -1284.4808025681
Atomization energy at 298.15 K (kcal/mol): -1290.307851142
Atomization enthalpy at 298.15 K (kcal/mol): -1296.825159616
Atomization free energy at 298.15 K (kcal/mol): -1201.561135799