Molecule SMILES: O=C1CC2C3C4C3N2C14
Rotational constants A, B, C (GHz): 3.7175, 1.77472, 1.53059
Dipole moment mu (Debye): 3.1225
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 866.3351
Zero-point vibrational energy (Hartree): 0.126703
Internal energy at 0 K (Hartree): -400.700459
Internal energy at 298.15 K (Hartree): -400.694437
Enthalpy at 298.15 K (Hartree): -400.693493
Free energy at 298.15 K (Hartree): -400.730773
Heat capacity at 298.15 K (cal/mol K): 25.147
Atomization energy at 0 K (kcal/mol): -1645.7703643361
Atomization energy at 298.15 K (kcal/mol): -1656.212741605
Atomization enthalpy at 298.15 K (kcal/mol): -1665.102661608
Atomization free energy at 298.15 K (kcal/mol): -1535.2861097241