Molecule SMILES: c1[nH]c2c(n1)OCO2
Rotational constants A, B, C (GHz): 5.1402, 2.23912, 1.58357
Dipole moment mu (Debye): 3.6108
Isotropic polarizability alpha (Bohr^3): 55.37
HOMO energy (Hartree): -0.1829
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 725.7795
Zero-point vibrational energy (Hartree): 0.086527
Internal energy at 0 K (Hartree): -414.646401
Internal energy at 298.15 K (Hartree): -414.640527
Enthalpy at 298.15 K (Hartree): -414.639582
Free energy at 298.15 K (Hartree): -414.67634
Heat capacity at 298.15 K (cal/mol K): 22.028
Atomization energy at 0 K (kcal/mol): -1230.7591295691
Atomization energy at 298.15 K (kcal/mol): -1237.7382846671
Atomization enthalpy at 298.15 K (kcal/mol): -1244.2562206501
Atomization free energy at 298.15 K (kcal/mol): -1148.658989554