Molecule SMILES: CCC(O)C1=CNN=C1
Rotational constants A, B, C (GHz): 4.01201, 0.96164, 0.79989
Dipole moment mu (Debye): 1.4688
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1423.2537
Zero-point vibrational energy (Hartree): 0.160505
Internal energy at 0 K (Hartree): -419.228735
Internal energy at 298.15 K (Hartree): -419.219717
Enthalpy at 298.15 K (Hartree): -419.218773
Free energy at 298.15 K (Hartree): -419.263278
Heat capacity at 298.15 K (cal/mol K): 33.184
Atomization energy at 0 K (kcal/mol): -1827.978897648
Atomization energy at 298.15 K (kcal/mol): -1839.206288676
Atomization enthalpy at 298.15 K (kcal/mol): -1849.875196694
Atomization free energy at 298.15 K (kcal/mol): -1699.78382902