Molecule SMILES: CC1C2C=CN(C=O)C12
Rotational constants A, B, C (GHz): 3.01385, 1.32005, 1.17185
Dipole moment mu (Debye): 3.6382
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1113.897
Zero-point vibrational energy (Hartree): 0.148593
Internal energy at 0 K (Hartree): -401.970951
Internal energy at 298.15 K (Hartree): -401.962942
Enthalpy at 298.15 K (Hartree): -401.961998
Free energy at 298.15 K (Hartree): -402.003606
Heat capacity at 298.15 K (cal/mol K): 30.547
Atomization energy at 0 K (kcal/mol): -1815.1639088501
Atomization energy at 298.15 K (kcal/mol): -1826.1365312241
Atomization enthalpy at 298.15 K (kcal/mol): -1836.212443237
Atomization free energy at 298.15 K (kcal/mol): -1692.7776910351