Molecule SMILES: CCc1c(=O)[nH]ccn1
Rotational constants A, B, C (GHz): 2.66467, 1.50119, 0.97154
Dipole moment mu (Debye): 3.231
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.1749
Electronic spatial extent r2 (Bohr^2): 1185.9868
Zero-point vibrational energy (Hartree): 0.137509
Internal energy at 0 K (Hartree): -418.078329
Internal energy at 298.15 K (Hartree): -418.070199
Enthalpy at 298.15 K (Hartree): -418.069255
Free energy at 298.15 K (Hartree): -418.11156
Heat capacity at 298.15 K (cal/mol K): 30.339
Atomization energy at 0 K (kcal/mol): -1733.940398908
Atomization energy at 298.15 K (kcal/mol): -1743.9479124401
Atomization enthalpy at 298.15 K (kcal/mol): -1753.430828448
Atomization free energy at 298.15 K (kcal/mol): -1618.293000244