Molecule SMILES: CCc1c(oc(=O)o1)N
Rotational constants A, B, C (GHz): 2.3627, 1.40783, 0.93406
Dipole moment mu (Debye): 4.591
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1231.6077
Zero-point vibrational energy (Hartree): 0.123874
Internal energy at 0 K (Hartree): -475.080912
Internal energy at 298.15 K (Hartree): -475.072207
Enthalpy at 298.15 K (Hartree): -475.071263
Free energy at 298.15 K (Hartree): -475.114688
Heat capacity at 298.15 K (cal/mol K): 31.452
Atomization energy at 0 K (kcal/mol): -1611.1563403871
Atomization energy at 298.15 K (kcal/mol): -1619.913855991
Atomization enthalpy at 298.15 K (kcal/mol): -1628.803775994
Atomization free energy at 298.15 K (kcal/mol): -1502.332474589