Molecule SMILES: CC1=CCC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.07064, 1.40864, 0.9771
Dipole moment mu (Debye): 3.2859
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1157.6437
Zero-point vibrational energy (Hartree): 0.124316
Internal energy at 0 K (Hartree): -437.951935
Internal energy at 298.15 K (Hartree): -437.943749
Enthalpy at 298.15 K (Hartree): -437.942804
Free energy at 298.15 K (Hartree): -437.985421
Heat capacity at 298.15 K (cal/mol K): 30.085
Atomization energy at 0 K (kcal/mol): -1666.8979648571
Atomization energy at 298.15 K (kcal/mol): -1675.9817851411
Atomization enthalpy at 298.15 K (kcal/mol): -1684.8710776351
Atomization free energy at 298.15 K (kcal/mol): -1558.148145121