Molecule SMILES: CC(=O)Cc1cnn[nH]1
Rotational constants A, B, C (GHz): 4.8806, 0.97062, 0.82931
Dipole moment mu (Debye): 6.48
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1335.6674
Zero-point vibrational energy (Hartree): 0.124463
Internal energy at 0 K (Hartree): -434.091494
Internal energy at 298.15 K (Hartree): -434.083168
Enthalpy at 298.15 K (Hartree): -434.082224
Free energy at 298.15 K (Hartree): -434.125564
Heat capacity at 298.15 K (cal/mol K): 29.549
Atomization energy at 0 K (kcal/mol): -1593.5973835491
Atomization energy at 298.15 K (kcal/mol): -1602.592725064
Atomization enthalpy at 298.15 K (kcal/mol): -1611.482645067
Atomization free energy at 298.15 K (kcal/mol): -1484.853838903