Molecule SMILES: Cc1c(=O)nnn(n1)C
Rotational constants A, B, C (GHz): 3.09356, 1.50084, 1.02341
Dipole moment mu (Debye): 5.1986
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0692
HOMO-LUMO gap (Hartree): 0.1645
Electronic spatial extent r2 (Bohr^2): 1114.0942
Zero-point vibrational energy (Hartree): 0.111599
Internal energy at 0 K (Hartree): -450.099961
Internal energy at 298.15 K (Hartree): -450.091574
Enthalpy at 298.15 K (Hartree): -450.09063
Free energy at 298.15 K (Hartree): -450.133474
Heat capacity at 298.15 K (cal/mol K): 29.719
Atomization energy at 0 K (kcal/mol): -1450.306330908
Atomization energy at 298.15 K (kcal/mol): -1458.374214121
Atomization enthalpy at 298.15 K (kcal/mol): -1466.671138119
Atomization free energy at 298.15 K (kcal/mol): -1347.590637716