Molecule SMILES: Cc1[nH]c(cc(=O)n1)O
Rotational constants A, B, C (GHz): 1.95787, 1.87058, 0.96237
Dipole moment mu (Debye): 6.9795
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1151.1382
Zero-point vibrational energy (Hartree): 0.113191
Internal energy at 0 K (Hartree): -454.018112
Internal energy at 298.15 K (Hartree): -454.009959
Enthalpy at 298.15 K (Hartree): -454.009015
Free energy at 298.15 K (Hartree): -454.050995
Heat capacity at 298.15 K (cal/mol K): 30.31
Atomization energy at 0 K (kcal/mol): -1559.820456606
Atomization energy at 298.15 K (kcal/mol): -1568.035804434
Atomization enthalpy at 298.15 K (kcal/mol): -1576.332728432
Atomization free energy at 298.15 K (kcal/mol): -1457.06962291