Molecule SMILES: CC1C2C(C=O)N=CN12
Rotational constants A, B, C (GHz): 2.59403, 1.66354, 1.39098
Dipole moment mu (Debye): 2.9675
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 981.0936
Zero-point vibrational energy (Hartree): 0.136114
Internal energy at 0 K (Hartree): -417.990434
Internal energy at 298.15 K (Hartree): -417.982496
Enthalpy at 298.15 K (Hartree): -417.981552
Free energy at 298.15 K (Hartree): -418.023007
Heat capacity at 298.15 K (cal/mol K): 29.556
Atomization energy at 0 K (kcal/mol): -1678.7854953531
Atomization energy at 298.15 K (kcal/mol): -1688.9134906131
Atomization enthalpy at 298.15 K (kcal/mol): -1698.3964066211
Atomization free energy at 298.15 K (kcal/mol): -1562.7251957671