Molecule SMILES: c1c([nH]c(=O)cn1)C=O
Rotational constants A, B, C (GHz): 3.02948, 1.40049, 0.95774
Dipole moment mu (Debye): 2.9854
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.1078
HOMO-LUMO gap (Hartree): 0.1437
Electronic spatial extent r2 (Bohr^2): 1111.993
Zero-point vibrational energy (Hartree): 0.090901
Internal energy at 0 K (Hartree): -452.813076
Internal energy at 298.15 K (Hartree): -452.806009
Enthalpy at 298.15 K (Hartree): -452.805065
Free energy at 298.15 K (Hartree): -452.844951
Heat capacity at 298.15 K (cal/mol K): 26.036
Atomization energy at 0 K (kcal/mol): -1431.5011411961
Atomization energy at 298.15 K (kcal/mol): -1438.62085831
Atomization enthalpy at 298.15 K (kcal/mol): -1445.731790298
Atomization free energy at 298.15 K (kcal/mol): -1341.4887402