Molecule SMILES: Cc1c(cn[nH]1)CC=O
Rotational constants A, B, C (GHz): 2.97809, 1.22608, 0.94732
Dipole moment mu (Debye): 1.36
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1216.4598
Zero-point vibrational energy (Hartree): 0.13628
Internal energy at 0 K (Hartree): -418.045906
Internal energy at 298.15 K (Hartree): -418.037085
Enthalpy at 298.15 K (Hartree): -418.03614
Free energy at 298.15 K (Hartree): -418.080465
Heat capacity at 298.15 K (cal/mol K): 31.053
Atomization energy at 0 K (kcal/mol): -1713.5946746011
Atomization energy at 298.15 K (kcal/mol): -1723.1685794141
Atomization enthalpy at 298.15 K (kcal/mol): -1732.650867913
Atomization free energy at 298.15 K (kcal/mol): -1598.7806078891