Molecule SMILES: CC1=CC2(O)CCC1C2
Rotational constants A, B, C (GHz): 2.73884, 1.51212, 1.27126
Dipole moment mu (Debye): 1.6148
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1097.6189
Zero-point vibrational energy (Hartree): 0.183853
Internal energy at 0 K (Hartree): -387.109608
Internal energy at 298.15 K (Hartree): -387.101374
Enthalpy at 298.15 K (Hartree): -387.100429
Free energy at 298.15 K (Hartree): -387.141716
Heat capacity at 298.15 K (cal/mol K): 33.478
Atomization energy at 0 K (kcal/mol): -2050.433975693
Atomization energy at 298.15 K (kcal/mol): -2063.9316942831
Atomization enthalpy at 298.15 K (kcal/mol): -2075.785966802
Atomization free energy at 298.15 K (kcal/mol): -1907.956174716