Molecule SMILES: CC12C3OC4C3N1C24C
Rotational constants A, B, C (GHz): 2.51295, 2.03027, 1.59605
Dipole moment mu (Debye): 0.4509
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 925.4582
Zero-point vibrational energy (Hartree): 0.147314
Internal energy at 0 K (Hartree): -401.864748
Internal energy at 298.15 K (Hartree): -401.857225
Enthalpy at 298.15 K (Hartree): -401.856281
Free energy at 298.15 K (Hartree): -401.896313
Heat capacity at 298.15 K (cal/mol K): 29.783
Atomization energy at 0 K (kcal/mol): -1748.5205705231
Atomization energy at 298.15 K (kcal/mol): -1759.7981622711
Atomization enthalpy at 298.15 K (kcal/mol): -1769.874074284
Atomization free energy at 298.15 K (kcal/mol): -1625.4503678981