Molecule SMILES: CC1C2CN2C=C1C=O
Rotational constants A, B, C (GHz): 3.11163, 1.3882, 1.06244
Dipole moment mu (Debye): 2.7091
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1128.5469
Zero-point vibrational energy (Hartree): 0.148176
Internal energy at 0 K (Hartree): -401.94672
Internal energy at 298.15 K (Hartree): -401.938682
Enthalpy at 298.15 K (Hartree): -401.937738
Free energy at 298.15 K (Hartree): -401.979227
Heat capacity at 298.15 K (cal/mol K): 30.631
Atomization energy at 0 K (kcal/mol): -1799.9587382711
Atomization energy at 298.15 K (kcal/mol): -1810.913162884
Atomization enthalpy at 298.15 K (kcal/mol): -1820.989074897
Atomization free energy at 298.15 K (kcal/mol): -1677.479649124