Molecule SMILES: CC12C3C4C3C1(C=O)N24
Rotational constants A, B, C (GHz): 2.78344, 1.67278, 1.27164
Dipole moment mu (Debye): 3.4286
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1000.5598
Zero-point vibrational energy (Hartree): 0.122511
Internal energy at 0 K (Hartree): -400.641476
Internal energy at 298.15 K (Hartree): -400.633857
Enthalpy at 298.15 K (Hartree): -400.632913
Free energy at 298.15 K (Hartree): -400.673595
Heat capacity at 298.15 K (cal/mol K): 29.006
Atomization energy at 0 K (kcal/mol): -1608.7580009891
Atomization energy at 298.15 K (kcal/mol): -1618.1982463851
Atomization enthalpy at 298.15 K (kcal/mol): -1627.088166388
Atomization free energy at 298.15 K (kcal/mol): -1499.4064001221