Molecule SMILES: c1coc2c1[nH]c(=O)o2
Rotational constants A, B, C (GHz): 5.34526, 1.3626, 1.08581
Dipole moment mu (Debye): 4.5576
Isotropic polarizability alpha (Bohr^3): 61.34
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 990.65
Zero-point vibrational energy (Hartree): 0.079303
Internal energy at 0 K (Hartree): -472.666554
Internal energy at 298.15 K (Hartree): -472.65985
Enthalpy at 298.15 K (Hartree): -472.658906
Free energy at 298.15 K (Hartree): -472.698475
Heat capacity at 298.15 K (cal/mol K): 24.775
Atomization energy at 0 K (kcal/mol): -1351.8282059931
Atomization energy at 298.15 K (kcal/mol): -1358.28715613
Atomization enthalpy at 298.15 K (kcal/mol): -1364.805092113
Atomization free energy at 298.15 K (kcal/mol): -1268.582234544