Molecule SMILES: CC12C3N=CN1C(=O)C23
Rotational constants A, B, C (GHz): 2.55658, 2.0111, 1.55162
Dipole moment mu (Debye): 3.5004
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 888.6642
Zero-point vibrational energy (Hartree): 0.113255
Internal energy at 0 K (Hartree): -416.790218
Internal energy at 298.15 K (Hartree): -416.783251
Enthalpy at 298.15 K (Hartree): -416.782306
Free energy at 298.15 K (Hartree): -416.821459
Heat capacity at 298.15 K (cal/mol K): 27.138
Atomization energy at 0 K (kcal/mol): -1553.490773323
Atomization energy at 298.15 K (kcal/mol): -1562.450974334
Atomization enthalpy at 298.15 K (kcal/mol): -1570.747270823
Atomization free energy at 298.15 K (kcal/mol): -1449.965593521