Molecule SMILES: CCC1=CC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.14732, 1.2247, 0.94503
Dipole moment mu (Debye): 3.0589
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2824
LUMO energy (Hartree): -0.0861
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1222.4855
Zero-point vibrational energy (Hartree): 0.124682
Internal energy at 0 K (Hartree): -437.956601
Internal energy at 298.15 K (Hartree): -437.948386
Enthalpy at 298.15 K (Hartree): -437.947442
Free energy at 298.15 K (Hartree): -437.989958
Heat capacity at 298.15 K (cal/mol K): 30.012
Atomization energy at 0 K (kcal/mol): -1669.8259218511
Atomization energy at 298.15 K (kcal/mol): -1678.8915443741
Atomization enthalpy at 298.15 K (kcal/mol): -1687.7814643771
Atomization free energy at 298.15 K (kcal/mol): -1560.9951534541