Molecule SMILES: Cc1c[nH]c2c1CCO2
Rotational constants A, B, C (GHz): 3.11265, 1.51945, 1.04238
Dipole moment mu (Debye): 0.4414
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.1684
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1136.1468
Zero-point vibrational energy (Hartree): 0.149592
Internal energy at 0 K (Hartree): -401.979899
Internal energy at 298.15 K (Hartree): -401.971698
Enthalpy at 298.15 K (Hartree): -401.970754
Free energy at 298.15 K (Hartree): -402.012691
Heat capacity at 298.15 K (cal/mol K): 30.837
Atomization energy at 0 K (kcal/mol): -1820.778859382
Atomization energy at 298.15 K (kcal/mol): -1831.6310000281
Atomization enthalpy at 298.15 K (kcal/mol): -1841.706912041
Atomization free energy at 298.15 K (kcal/mol): -1698.4786103001