Molecule SMILES: c1c(c(on1)OC=O)N
Rotational constants A, B, C (GHz): 3.28437, 1.17767, 0.89049
Dipole moment mu (Debye): 3.5845
Isotropic polarizability alpha (Bohr^3): 63.53
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1201.4309
Zero-point vibrational energy (Hartree): 0.088618
Internal energy at 0 K (Hartree): -489.87763
Internal energy at 298.15 K (Hartree): -489.869519
Enthalpy at 298.15 K (Hartree): -489.868575
Free energy at 298.15 K (Hartree): -489.911396
Heat capacity at 298.15 K (cal/mol K): 28.224
Atomization energy at 0 K (kcal/mol): -1335.3335044191
Atomization energy at 298.15 K (kcal/mol): -1341.7974746281
Atomization enthalpy at 298.15 K (kcal/mol): -1348.9084066161
Atomization free energy at 298.15 K (kcal/mol): -1246.2516992701