Molecule SMILES: c1c(c(no1)N)C=O
Rotational constants A, B, C (GHz): 3.55362, 1.86983, 1.2268
Dipole moment mu (Debye): 2.4761
Isotropic polarizability alpha (Bohr^3): 58.79
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 886.7711
Zero-point vibrational energy (Hartree): 0.084398
Internal energy at 0 K (Hartree): -414.661697
Internal energy at 298.15 K (Hartree): -414.654826
Enthalpy at 298.15 K (Hartree): -414.653882
Free energy at 298.15 K (Hartree): -414.692885
Heat capacity at 298.15 K (cal/mol K): 24.806
Atomization energy at 0 K (kcal/mol): -1240.357507233
Atomization energy at 298.15 K (kcal/mol): -1246.711035858
Atomization enthalpy at 298.15 K (kcal/mol): -1253.22959935
Atomization free energy at 298.15 K (kcal/mol): -1159.041125959