Molecule SMILES: CCC1(CC1)OCC
Rotational constants A, B, C (GHz): 2.61583, 1.4982, 1.12456
Dipole moment mu (Debye): 0.9905
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1188.5112
Zero-point vibrational energy (Hartree): 0.198131
Internal energy at 0 K (Hartree): -350.19366
Internal energy at 298.15 K (Hartree): -350.183948
Enthalpy at 298.15 K (Hartree): -350.183003
Free energy at 298.15 K (Hartree): -350.228349
Heat capacity at 298.15 K (cal/mol K): 35.519
Atomization energy at 0 K (kcal/mol): -2006.6827931951
Atomization energy at 298.15 K (kcal/mol): -2020.140978718
Atomization enthalpy at 298.15 K (kcal/mol): -2032.588874751
Atomization free energy at 298.15 K (kcal/mol): -1861.58074958