Molecule SMILES: Cc1cn(c(=O)o1)C=O
Rotational constants A, B, C (GHz): 3.79563, 1.23344, 0.93634
Dipole moment mu (Debye): 6.4269
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1175.8914
Zero-point vibrational energy (Hartree): 0.100067
Internal energy at 0 K (Hartree): -473.89882
Internal energy at 298.15 K (Hartree): -473.890784
Enthalpy at 298.15 K (Hartree): -473.88984
Free energy at 298.15 K (Hartree): -473.93168
Heat capacity at 298.15 K (cal/mol K): 28.668
Atomization energy at 0 K (kcal/mol): -1497.2345914731
Atomization energy at 298.15 K (kcal/mol): -1504.63480511
Atomization enthalpy at 298.15 K (kcal/mol): -1512.3387331031
Atomization free energy at 298.15 K (kcal/mol): -1401.206889203