Molecule SMILES: c1(=O)c(=O)onc(o1)N
Rotational constants A, B, C (GHz): 3.16885, 1.54542, 1.0408
Dipole moment mu (Debye): 5.555
Isotropic polarizability alpha (Bohr^3): 56.37
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0892
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1017.0788
Zero-point vibrational energy (Hartree): 0.064803
Internal energy at 0 K (Hartree): -525.830197
Internal energy at 298.15 K (Hartree): -525.822714
Enthalpy at 298.15 K (Hartree): -525.821769
Free energy at 298.15 K (Hartree): -525.862727
Heat capacity at 298.15 K (cal/mol K): 26.935
Atomization energy at 0 K (kcal/mol): -1169.235637173
Atomization energy at 298.15 K (kcal/mol): -1174.315950037
Atomization enthalpy at 298.15 K (kcal/mol): -1180.2402625061
Atomization free energy at 298.15 K (kcal/mol): -1092.493169