Molecule SMILES: c1c(c(no1)OC=O)N
Rotational constants A, B, C (GHz): 3.32852, 1.16812, 0.87548
Dipole moment mu (Debye): 4.2113
Isotropic polarizability alpha (Bohr^3): 62.85
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1209.9626
Zero-point vibrational energy (Hartree): 0.088819
Internal energy at 0 K (Hartree): -489.88047
Internal energy at 298.15 K (Hartree): -489.872457
Enthalpy at 298.15 K (Hartree): -489.871513
Free energy at 298.15 K (Hartree): -489.913773
Heat capacity at 298.15 K (cal/mol K): 28.282
Atomization energy at 0 K (kcal/mol): -1337.115629979
Atomization energy at 298.15 K (kcal/mol): -1343.64109607
Atomization enthalpy at 298.15 K (kcal/mol): -1350.752028058
Atomization free energy at 298.15 K (kcal/mol): -1247.743288163