Molecule SMILES: Cc1cnn(n1)C(=O)C
Rotational constants A, B, C (GHz): 4.16843, 1.14181, 0.90633
Dipole moment mu (Debye): 3.2471
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1259.3433
Zero-point vibrational energy (Hartree): 0.123796
Internal energy at 0 K (Hartree): -434.107629
Internal energy at 298.15 K (Hartree): -434.098975
Enthalpy at 298.15 K (Hartree): -434.098031
Free energy at 298.15 K (Hartree): -434.14168
Heat capacity at 298.15 K (cal/mol K): 30.302
Atomization energy at 0 K (kcal/mol): -1603.722241264
Atomization energy at 298.15 K (kcal/mol): -1612.511759827
Atomization enthalpy at 298.15 K (kcal/mol): -1621.40167983
Atomization free energy at 298.15 K (kcal/mol): -1494.966773947