Molecule SMILES: CC12OCOC1CC=C2
Rotational constants A, B, C (GHz): 2.23117, 2.00121, 1.49236
Dipole moment mu (Debye): 1.5791
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 974.5593
Zero-point vibrational energy (Hartree): 0.160609
Internal energy at 0 K (Hartree): -423.046936
Internal energy at 298.15 K (Hartree): -423.039218
Enthalpy at 298.15 K (Hartree): -423.038274
Free energy at 298.15 K (Hartree): -423.079124
Heat capacity at 298.15 K (cal/mol K): 30.268
Atomization energy at 0 K (kcal/mol): -1874.7734987961
Atomization energy at 298.15 K (kcal/mol): -1886.817279033
Atomization enthalpy at 298.15 K (kcal/mol): -1897.486187051
Atomization free energy at 298.15 K (kcal/mol): -1745.460836639