Molecule SMILES: C1OC11C=CC2CC12
Rotational constants A, B, C (GHz): 4.18043, 2.0034, 1.62785
Dipole moment mu (Debye): 1.9209
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 810.4823
Zero-point vibrational energy (Hartree): 0.131718
Internal energy at 0 K (Hartree): -346.577786
Internal energy at 298.15 K (Hartree): -346.571504
Enthalpy at 298.15 K (Hartree): -346.57056
Free energy at 298.15 K (Hartree): -346.607913
Heat capacity at 298.15 K (cal/mol K): 25.512
Atomization energy at 0 K (kcal/mol): -1621.244175071
Atomization energy at 298.15 K (kcal/mol): -1631.5234
Atomization enthalpy at 298.15 K (kcal/mol): -1640.413947512
Atomization free energy at 298.15 K (kcal/mol): -1513.392320714