Molecule SMILES: COCC12C3C4C3C1C24
Rotational constants A, B, C (GHz): 5.27597, 1.01363, 0.98071
Dipole moment mu (Debye): 1.07
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1273.9201
Zero-point vibrational energy (Hartree): 0.158096
Internal energy at 0 K (Hartree): -385.760172
Internal energy at 298.15 K (Hartree): -385.752047
Enthalpy at 298.15 K (Hartree): -385.751102
Free energy at 298.15 K (Hartree): -385.793471
Heat capacity at 298.15 K (cal/mol K): 30.73
Atomization energy at 0 K (kcal/mol): -1831.5023606831
Atomization energy at 298.15 K (kcal/mol): -1843.291372266
Atomization enthalpy at 298.15 K (kcal/mol): -1853.959652775
Atomization free energy at 298.15 K (kcal/mol): -1703.142884697