Molecule SMILES: CC1C2C3C2N(C=O)C13
Rotational constants A, B, C (GHz): 2.71797, 1.70762, 1.29062
Dipole moment mu (Debye): 4.081
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1009.5734
Zero-point vibrational energy (Hartree): 0.14783
Internal energy at 0 K (Hartree): -401.907349
Internal energy at 298.15 K (Hartree): -401.899624
Enthalpy at 298.15 K (Hartree): -401.89868
Free energy at 298.15 K (Hartree): -401.939603
Heat capacity at 298.15 K (cal/mol K): 29.827
Atomization energy at 0 K (kcal/mol): -1775.253081432
Atomization energy at 298.15 K (kcal/mol): -1786.4039163621
Atomization enthalpy at 298.15 K (kcal/mol): -1796.479828375
Atomization free energy at 298.15 K (kcal/mol): -1652.615232508