Molecule SMILES: OCC1=CC2CC(C2)C1
Rotational constants A, B, C (GHz): 3.63341, 1.13925, 1.01284
Dipole moment mu (Debye): 1.487
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1249.6338
Zero-point vibrational energy (Hartree): 0.184463
Internal energy at 0 K (Hartree): -387.083631
Internal energy at 298.15 K (Hartree): -387.075437
Enthalpy at 298.15 K (Hartree): -387.074493
Free energy at 298.15 K (Hartree): -387.116463
Heat capacity at 298.15 K (cal/mol K): 32.359
Atomization energy at 0 K (kcal/mol): -2034.1331744001
Atomization energy at 298.15 K (kcal/mol): -2047.6559933501
Atomization enthalpy at 298.15 K (kcal/mol): -2059.510893378
Atomization free energy at 298.15 K (kcal/mol): -1892.109689939