Molecule SMILES: OC12CC1C=CNC2=O
Rotational constants A, B, C (GHz): 2.43032, 2.01255, 1.26674
Dipole moment mu (Debye): 3.2827
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 968.0241
Zero-point vibrational energy (Hartree): 0.125872
Internal energy at 0 K (Hartree): -437.92188
Internal energy at 298.15 K (Hartree): -437.91449
Enthalpy at 298.15 K (Hartree): -437.913546
Free energy at 298.15 K (Hartree): -437.953387
Heat capacity at 298.15 K (cal/mol K): 29.654
Atomization energy at 0 K (kcal/mol): -1648.0381818621
Atomization energy at 298.15 K (kcal/mol): -1657.62149931
Atomization enthalpy at 298.15 K (kcal/mol): -1666.511419313
Atomization free energy at 298.15 K (kcal/mol): -1538.0465218151