Molecule SMILES: CC12C3C4C1C(N34)C2=O
Rotational constants A, B, C (GHz): 2.79712, 2.07238, 1.50728
Dipole moment mu (Debye): 3.2581
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 884.4465
Zero-point vibrational energy (Hartree): 0.124606
Internal energy at 0 K (Hartree): -400.672662
Internal energy at 298.15 K (Hartree): -400.665765
Enthalpy at 298.15 K (Hartree): -400.664821
Free energy at 298.15 K (Hartree): -400.703799
Heat capacity at 298.15 K (cal/mol K): 27.314
Atomization energy at 0 K (kcal/mol): -1628.3274966631
Atomization energy at 298.15 K (kcal/mol): -1638.2208035571
Atomization enthalpy at 298.15 K (kcal/mol): -1647.11072356
Atomization free energy at 298.15 K (kcal/mol): -1518.3596819581