Molecule SMILES: Cc1cnn(c1)C(=O)C
Rotational constants A, B, C (GHz): 4.21394, 1.09159, 0.87636
Dipole moment mu (Debye): 1.9355
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1307.6949
Zero-point vibrational energy (Hartree): 0.135783
Internal energy at 0 K (Hartree): -418.069975
Internal energy at 298.15 K (Hartree): -418.061172
Enthalpy at 298.15 K (Hartree): -418.060227
Free energy at 298.15 K (Hartree): -418.104064
Heat capacity at 298.15 K (cal/mol K): 31.281
Atomization energy at 0 K (kcal/mol): -1728.698188722
Atomization energy at 298.15 K (kcal/mol): -1738.2833886971
Atomization enthalpy at 298.15 K (kcal/mol): -1747.765677196
Atomization free energy at 298.15 K (kcal/mol): -1613.58919278