Molecule SMILES: Cc1c[nH]c(n1)OC=O
Rotational constants A, B, C (GHz): 4.61509, 0.93554, 0.78338
Dipole moment mu (Debye): 4.1365
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1383.6082
Zero-point vibrational energy (Hartree): 0.112407
Internal energy at 0 K (Hartree): -454.010946
Internal energy at 298.15 K (Hartree): -454.002437
Enthalpy at 298.15 K (Hartree): -454.001493
Free energy at 298.15 K (Hartree): -454.045209
Heat capacity at 298.15 K (cal/mol K): 29.781
Atomization energy at 0 K (kcal/mol): -1555.3237271121
Atomization energy at 298.15 K (kcal/mol): -1563.315681736
Atomization enthalpy at 298.15 K (kcal/mol): -1571.612605734
Atomization free energy at 298.15 K (kcal/mol): -1453.438855836