Molecule SMILES: CCn1c(=O)[nH]cn1
Rotational constants A, B, C (GHz): 3.42065, 1.9412, 1.34245
Dipole moment mu (Debye): 2.4768
Isotropic polarizability alpha (Bohr^3): 62.86
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 903.0095
Zero-point vibrational energy (Hartree): 0.12061
Internal energy at 0 K (Hartree): -396.02913
Internal energy at 298.15 K (Hartree): -396.021666
Enthalpy at 298.15 K (Hartree): -396.020722
Free energy at 298.15 K (Hartree): -396.061493
Heat capacity at 298.15 K (cal/mol K): 26.799
Atomization energy at 0 K (kcal/mol): -1458.311463221
Atomization energy at 298.15 K (kcal/mol): -1466.958537241
Atomization enthalpy at 298.15 K (kcal/mol): -1475.256088748
Atomization free energy at 298.15 K (kcal/mol): -1357.623879117