Molecule SMILES: Cc1coc2c1OCO2
Rotational constants A, B, C (GHz): 3.22625, 1.60564, 1.09058
Dipole moment mu (Debye): 1.0792
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.1825
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1052.0123
Zero-point vibrational energy (Hartree): 0.113111
Internal energy at 0 K (Hartree): -457.750593
Internal energy at 298.15 K (Hartree): -457.743045
Enthalpy at 298.15 K (Hartree): -457.742101
Free energy at 298.15 K (Hartree): -457.782707
Heat capacity at 298.15 K (cal/mol K): 27.945
Atomization energy at 0 K (kcal/mol): -1552.8249862741
Atomization energy at 298.15 K (kcal/mol): -1561.420604556
Atomization enthalpy at 298.15 K (kcal/mol): -1569.717528554
Atomization free energy at 298.15 K (kcal/mol): -1449.951788323