Molecule SMILES: CC12C3C4C(N4C13)C2=O
Rotational constants A, B, C (GHz): 2.78146, 2.15191, 1.4624
Dipole moment mu (Debye): 2.8181
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 888.9794
Zero-point vibrational energy (Hartree): 0.125015
Internal energy at 0 K (Hartree): -400.705486
Internal energy at 298.15 K (Hartree): -400.698596
Enthalpy at 298.15 K (Hartree): -400.697652
Free energy at 298.15 K (Hartree): -400.736599
Heat capacity at 298.15 K (cal/mol K): 27.377
Atomization energy at 0 K (kcal/mol): -1648.924852079
Atomization energy at 298.15 K (kcal/mol): -1658.8225515361
Atomization enthalpy at 298.15 K (kcal/mol): -1667.712471539
Atomization free energy at 298.15 K (kcal/mol): -1538.9419771581