Molecule SMILES: CC12C3C4C(N14)C(=O)C23
Rotational constants A, B, C (GHz): 3.13874, 1.73298, 1.46404
Dipole moment mu (Debye): 3.0853
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 923.2141
Zero-point vibrational energy (Hartree): 0.124957
Internal energy at 0 K (Hartree): -400.709592
Internal energy at 298.15 K (Hartree): -400.702759
Enthalpy at 298.15 K (Hartree): -400.701815
Free energy at 298.15 K (Hartree): -400.740628
Heat capacity at 298.15 K (cal/mol K): 27.418
Atomization energy at 0 K (kcal/mol): -1651.501404033
Atomization energy at 298.15 K (kcal/mol): -1661.4348715031
Atomization enthalpy at 298.15 K (kcal/mol): -1670.324791506
Atomization free energy at 298.15 K (kcal/mol): -1541.4702109191