Molecule SMILES: C1C23CC=CC12OCO3
Rotational constants A, B, C (GHz): 2.98842, 1.8475, 1.64257
Dipole moment mu (Debye): 1.4566
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 884.4081
Zero-point vibrational energy (Hartree): 0.137679
Internal energy at 0 K (Hartree): -421.802031
Internal energy at 298.15 K (Hartree): -421.795408
Enthalpy at 298.15 K (Hartree): -421.794463
Free energy at 298.15 K (Hartree): -421.832679
Heat capacity at 298.15 K (cal/mol K): 27.337
Atomization energy at 0 K (kcal/mol): -1721.4360270651
Atomization energy at 298.15 K (kcal/mol): -1732.3898241691
Atomization enthalpy at 298.15 K (kcal/mol): -1741.8721126681
Atomization free energy at 298.15 K (kcal/mol): -1604.5279628201