Molecule SMILES: Cc1cnn(c1)CC=O
Rotational constants A, B, C (GHz): 4.61898, 0.85183, 0.77907
Dipole moment mu (Debye): 2.4143
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1463.542
Zero-point vibrational energy (Hartree): 0.135288
Internal energy at 0 K (Hartree): -418.037421
Internal energy at 298.15 K (Hartree): -418.028393
Enthalpy at 298.15 K (Hartree): -418.027449
Free energy at 298.15 K (Hartree): -418.073401
Heat capacity at 298.15 K (cal/mol K): 30.945
Atomization energy at 0 K (kcal/mol): -1708.270260736
Atomization energy at 298.15 K (kcal/mol): -1717.7142711861
Atomization enthalpy at 298.15 K (kcal/mol): -1727.197187194
Atomization free energy at 298.15 K (kcal/mol): -1594.347884313