Molecule SMILES: CC12C3C4N1C4(CO)C23
Rotational constants A, B, C (GHz): 3.21507, 1.40469, 1.20269
Dipole moment mu (Debye): 2.1647
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1084.9814
Zero-point vibrational energy (Hartree): 0.146511
Internal energy at 0 K (Hartree): -401.828452
Internal energy at 298.15 K (Hartree): -401.820331
Enthalpy at 298.15 K (Hartree): -401.819387
Free energy at 298.15 K (Hartree): -401.861142
Heat capacity at 298.15 K (cal/mol K): 31.301
Atomization energy at 0 K (kcal/mol): -1725.7445038591
Atomization energy at 298.15 K (kcal/mol): -1736.6468452251
Atomization enthalpy at 298.15 K (kcal/mol): -1746.722757238
Atomization free energy at 298.15 K (kcal/mol): -1603.380248859