Molecule SMILES: O=CC1CC=C2COC12
Rotational constants A, B, C (GHz): 2.66891, 1.61817, 1.30588
Dipole moment mu (Debye): 2.4571
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1007.2368
Zero-point vibrational energy (Hartree): 0.136154
Internal energy at 0 K (Hartree): -421.79618
Internal energy at 298.15 K (Hartree): -421.788579
Enthalpy at 298.15 K (Hartree): -421.787635
Free energy at 298.15 K (Hartree): -421.828728
Heat capacity at 298.15 K (cal/mol K): 28.591
Atomization energy at 0 K (kcal/mol): -1717.7644719061
Atomization energy at 298.15 K (kcal/mol): -1728.1045652081
Atomization enthalpy at 298.15 K (kcal/mol): -1737.587481216
Atomization free energy at 298.15 K (kcal/mol): -1602.048674761