Molecule SMILES: CC1C2C3NC3C(=O)N12
Rotational constants A, B, C (GHz): 2.25225, 1.96737, 1.524
Dipole moment mu (Debye): 4.4156
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 942.9715
Zero-point vibrational energy (Hartree): 0.137313
Internal energy at 0 K (Hartree): -417.9737
Internal energy at 298.15 K (Hartree): -417.966262
Enthalpy at 298.15 K (Hartree): -417.965317
Free energy at 298.15 K (Hartree): -418.005475
Heat capacity at 298.15 K (cal/mol K): 29.033
Atomization energy at 0 K (kcal/mol): -1668.2847597471
Atomization energy at 298.15 K (kcal/mol): -1678.726509507
Atomization enthalpy at 298.15 K (kcal/mol): -1688.2087980061
Atomization free energy at 298.15 K (kcal/mol): -1551.723707979