Molecule SMILES: CCn1c(=O)[nH]nn1
Rotational constants A, B, C (GHz): 3.4446, 1.95295, 1.35845
Dipole moment mu (Debye): 0.6922
Isotropic polarizability alpha (Bohr^3): 59.29
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 882.4621
Zero-point vibrational energy (Hartree): 0.108269
Internal energy at 0 K (Hartree): -412.046902
Internal energy at 298.15 K (Hartree): -412.039517
Enthalpy at 298.15 K (Hartree): -412.038572
Free energy at 298.15 K (Hartree): -412.079497
Heat capacity at 298.15 K (cal/mol K): 25.921
Atomization energy at 0 K (kcal/mol): -1320.859381825
Atomization energy at 298.15 K (kcal/mol): -1328.666848803
Atomization enthalpy at 298.15 K (kcal/mol): -1336.370776796
Atomization free energy at 298.15 K (kcal/mol): -1226.694753776