Molecule SMILES: CCc1cnnoc1=O
Rotational constants A, B, C (GHz): 2.94377, 1.42929, 1.03647
Dipole moment mu (Debye): 4.2861
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): -0.1039
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 1117.0695
Zero-point vibrational energy (Hartree): 0.111254
Internal energy at 0 K (Hartree): -453.932918
Internal energy at 298.15 K (Hartree): -453.924747
Enthalpy at 298.15 K (Hartree): -453.923803
Free energy at 298.15 K (Hartree): -453.96608
Heat capacity at 298.15 K (cal/mol K): 29.502
Atomization energy at 0 K (kcal/mol): -1506.36045486
Atomization energy at 298.15 K (kcal/mol): -1514.5645075261
Atomization enthalpy at 298.15 K (kcal/mol): -1522.8614315241
Atomization free energy at 298.15 K (kcal/mol): -1403.784696175