Molecule SMILES: OC1COC2CCC2=C1
Rotational constants A, B, C (GHz): 3.1225, 1.40114, 1.14216
Dipole moment mu (Debye): 1.9372
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1111.6835
Zero-point vibrational energy (Hartree): 0.160936
Internal energy at 0 K (Hartree): -423.0092
Internal energy at 298.15 K (Hartree): -423.001493
Enthalpy at 298.15 K (Hartree): -423.000548
Free energy at 298.15 K (Hartree): -423.041271
Heat capacity at 298.15 K (cal/mol K): 30.75
Atomization energy at 0 K (kcal/mol): -1851.0938191721
Atomization energy at 298.15 K (kcal/mol): -1863.144502008
Atomization enthalpy at 298.15 K (kcal/mol): -1873.812782517
Atomization free energy at 298.15 K (kcal/mol): -1721.707738462