Molecule SMILES: OCC1CC2CC(C2)C1
Rotational constants A, B, C (GHz): 3.41603, 1.10717, 0.99638
Dipole moment mu (Debye): 1.2413
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3398
Electronic spatial extent r2 (Bohr^2): 1291.6355
Zero-point vibrational energy (Hartree): 0.208747
Internal energy at 0 K (Hartree): -388.287441
Internal energy at 298.15 K (Hartree): -388.279085
Enthalpy at 298.15 K (Hartree): -388.27814
Free energy at 298.15 K (Hartree): -388.320304
Heat capacity at 298.15 K (cal/mol K): 33.536
Atomization energy at 0 K (kcal/mol): -2161.6831637761
Atomization energy at 298.15 K (kcal/mol): -2176.881431756
Atomization enthalpy at 298.15 K (kcal/mol): -2189.921696285
Atomization free energy at 298.15 K (kcal/mol): -2006.308170322