Molecule SMILES: COC12C3C4C1C4(O)C23
Rotational constants A, B, C (GHz): 4.32281, 1.18238, 1.17123
Dipole moment mu (Debye): 1.3023
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1103.5501
Zero-point vibrational energy (Hartree): 0.133521
Internal energy at 0 K (Hartree): -421.691363
Internal energy at 298.15 K (Hartree): -421.68337
Enthalpy at 298.15 K (Hartree): -421.682425
Free energy at 298.15 K (Hartree): -421.723725
Heat capacity at 298.15 K (cal/mol K): 31.113
Atomization energy at 0 K (kcal/mol): -1651.9908610531
Atomization energy at 298.15 K (kcal/mol): -1662.0849708271
Atomization enthalpy at 298.15 K (kcal/mol): -1671.567259326
Atomization free energy at 298.15 K (kcal/mol): -1536.158347234