Molecule SMILES: CC1C2CN1C2C=O
Rotational constants A, B, C (GHz): 3.69209, 1.77647, 1.42454
Dipole moment mu (Debye): 3.3823
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 910.2723
Zero-point vibrational energy (Hartree): 0.141835
Internal energy at 0 K (Hartree): -363.781922
Internal energy at 298.15 K (Hartree): -363.774533
Enthalpy at 298.15 K (Hartree): -363.773589
Free energy at 298.15 K (Hartree): -363.813609
Heat capacity at 298.15 K (cal/mol K): 27.711
Atomization energy at 0 K (kcal/mol): -1600.394561037
Atomization energy at 298.15 K (kcal/mol): -1610.8670587381
Atomization enthalpy at 298.15 K (kcal/mol): -1620.350602255
Atomization free energy at 298.15 K (kcal/mol): -1486.528032915