Molecule SMILES: Cn1cc(nn1)OC=O
Rotational constants A, B, C (GHz): 7.31842, 0.84152, 0.76678
Dipole moment mu (Debye): 5.9527
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1400.1153
Zero-point vibrational energy (Hartree): 0.100687
Internal energy at 0 K (Hartree): -470.017994
Internal energy at 298.15 K (Hartree): -470.009816
Enthalpy at 298.15 K (Hartree): -470.008872
Free energy at 298.15 K (Hartree): -470.051803
Heat capacity at 298.15 K (cal/mol K): 27.905
Atomization energy at 0 K (kcal/mol): -1411.1422392
Atomization energy at 298.15 K (kcal/mol): -1418.45271905
Atomization enthalpy at 298.15 K (kcal/mol): -1426.156647043
Atomization free energy at 298.15 K (kcal/mol): -1315.349852805