Molecule SMILES: COC12C3C4C1C4(C)C23
Rotational constants A, B, C (GHz): 4.16896, 1.18997, 1.16249
Dipole moment mu (Debye): 1.0193
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1157.3052
Zero-point vibrational energy (Hartree): 0.157007
Internal energy at 0 K (Hartree): -385.766476
Internal energy at 298.15 K (Hartree): -385.758077
Enthalpy at 298.15 K (Hartree): -385.757133
Free energy at 298.15 K (Hartree): -385.79939
Heat capacity at 298.15 K (cal/mol K): 32.381
Atomization energy at 0 K (kcal/mol): -1835.4581774191
Atomization energy at 298.15 K (kcal/mol): -1847.075251536
Atomization enthalpy at 298.15 K (kcal/mol): -1857.744159554
Atomization free energy at 298.15 K (kcal/mol): -1706.8571104681