Molecule SMILES: Cc1c2c(on1)OCO2
Rotational constants A, B, C (GHz): 3.36211, 1.59307, 1.09877
Dipole moment mu (Debye): 3.177
Isotropic polarizability alpha (Bohr^3): 64.33
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1030.4016
Zero-point vibrational energy (Hartree): 0.101173
Internal energy at 0 K (Hartree): -473.779171
Internal energy at 298.15 K (Hartree): -473.771806
Enthalpy at 298.15 K (Hartree): -473.770862
Free energy at 298.15 K (Hartree): -473.811234
Heat capacity at 298.15 K (cal/mol K): 26.856
Atomization energy at 0 K (kcal/mol): -1422.1537671321
Atomization energy at 298.15 K (kcal/mol): -1429.9750393081
Atomization enthalpy at 298.15 K (kcal/mol): -1437.6789673011
Atomization free energy at 298.15 K (kcal/mol): -1325.625940189