Molecule SMILES: OC1CCC=C2COC12
Rotational constants A, B, C (GHz): 2.62558, 1.73069, 1.29092
Dipole moment mu (Debye): 1.7172
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1024.655
Zero-point vibrational energy (Hartree): 0.161128
Internal energy at 0 K (Hartree): -423.010284
Internal energy at 298.15 K (Hartree): -423.002608
Enthalpy at 298.15 K (Hartree): -423.001663
Free energy at 298.15 K (Hartree): -423.042119
Heat capacity at 298.15 K (cal/mol K): 30.506
Atomization energy at 0 K (kcal/mol): -1851.7740389281
Atomization energy at 298.15 K (kcal/mol): -1863.844174543
Atomization enthalpy at 298.15 K (kcal/mol): -1874.512455052
Atomization free energy at 298.15 K (kcal/mol): -1722.239866094