Molecule SMILES: OC1C2CCC1(O)C=C2
Rotational constants A, B, C (GHz): 2.20895, 2.00737, 1.60232
Dipole moment mu (Debye): 1.7068
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 939.3483
Zero-point vibrational energy (Hartree): 0.16081
Internal energy at 0 K (Hartree): -423.032072
Internal energy at 298.15 K (Hartree): -423.024328
Enthalpy at 298.15 K (Hartree): -423.023384
Free energy at 298.15 K (Hartree): -423.063512
Heat capacity at 298.15 K (cal/mol K): 31.939
Atomization energy at 0 K (kcal/mol): -1865.4462050201
Atomization energy at 298.15 K (kcal/mol): -1877.4736700231
Atomization enthalpy at 298.15 K (kcal/mol): -1888.142578041
Atomization free energy at 298.15 K (kcal/mol): -1735.664166131