Molecule SMILES: OC1C=CN2C1CC2=O
Rotational constants A, B, C (GHz): 3.74264, 1.32724, 1.07315
Dipole moment mu (Debye): 1.9615
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1080.2116
Zero-point vibrational energy (Hartree): 0.125171
Internal energy at 0 K (Hartree): -437.898674
Internal energy at 298.15 K (Hartree): -437.891179
Enthalpy at 298.15 K (Hartree): -437.890235
Free energy at 298.15 K (Hartree): -437.930968
Heat capacity at 298.15 K (cal/mol K): 28.741
Atomization energy at 0 K (kcal/mol): -1633.4762080081
Atomization energy at 298.15 K (kcal/mol): -1642.9936370111
Atomization enthalpy at 298.15 K (kcal/mol): -1651.883557014
Atomization free energy at 298.15 K (kcal/mol): -1523.9783975441