Molecule SMILES: Cc1[nH]c2c(n1)OCO2
Rotational constants A, B, C (GHz): 4.99192, 1.27268, 1.03144
Dipole moment mu (Debye): 3.4589
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.1764
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1108.0517
Zero-point vibrational energy (Hartree): 0.114027
Internal energy at 0 K (Hartree): -453.94481
Internal energy at 298.15 K (Hartree): -453.937207
Enthalpy at 298.15 K (Hartree): -453.936263
Free energy at 298.15 K (Hartree): -453.977002
Heat capacity at 298.15 K (cal/mol K): 27.964
Atomization energy at 0 K (kcal/mol): -1513.822791888
Atomization energy at 298.15 K (kcal/mol): -1522.383269666
Atomization enthalpy at 298.15 K (kcal/mol): -1530.680193664
Atomization free energy at 298.15 K (kcal/mol): -1410.6383494731