Molecule SMILES: C1CC2CC1CCCO2
Rotational constants A, B, C (GHz): 2.16963, 1.90446, 1.41157
Dipole moment mu (Debye): 1.3446
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1052.9629
Zero-point vibrational energy (Hartree): 0.210202
Internal energy at 0 K (Hartree): -388.313138
Internal energy at 298.15 K (Hartree): -388.30542
Enthalpy at 298.15 K (Hartree): -388.304475
Free energy at 298.15 K (Hartree): -388.345319
Heat capacity at 298.15 K (cal/mol K): 31.774
Atomization energy at 0 K (kcal/mol): -2177.808262549
Atomization energy at 298.15 K (kcal/mol): -2193.4068812711
Atomization enthalpy at 298.15 K (kcal/mol): -2206.4471458
Atomization free energy at 298.15 K (kcal/mol): -2022.0053079571