Molecule SMILES: CC12C3C1N1C3C(O)C21
Rotational constants A, B, C (GHz): 2.64869, 1.96631, 1.50094
Dipole moment mu (Debye): 2.4802
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 929.6497
Zero-point vibrational energy (Hartree): 0.148517
Internal energy at 0 K (Hartree): -401.856467
Internal energy at 298.15 K (Hartree): -401.84923
Enthalpy at 298.15 K (Hartree): -401.848286
Free energy at 298.15 K (Hartree): -401.887758
Heat capacity at 298.15 K (cal/mol K): 29.355
Atomization energy at 0 K (kcal/mol): -1743.324168494
Atomization energy at 298.15 K (kcal/mol): -1754.781227816
Atomization enthalpy at 298.15 K (kcal/mol): -1764.857139829
Atomization free energy at 298.15 K (kcal/mol): -1620.0820284031