Molecule SMILES: OCC1CC(C1)C1CC1
Rotational constants A, B, C (GHz): 4.52464, 0.73319, 0.69283
Dipole moment mu (Debye): 1.2649
Isotropic polarizability alpha (Bohr^3): 86.84
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3385
Electronic spatial extent r2 (Bohr^2): 1705.264
Zero-point vibrational energy (Hartree): 0.205635
Internal energy at 0 K (Hartree): -388.261154
Internal energy at 298.15 K (Hartree): -388.251515
Enthalpy at 298.15 K (Hartree): -388.25057
Free energy at 298.15 K (Hartree): -388.296335
Heat capacity at 298.15 K (cal/mol K): 36.142
Atomization energy at 0 K (kcal/mol): -2145.187834693
Atomization energy at 298.15 K (kcal/mol): -2159.5810086261
Atomization enthalpy at 298.15 K (kcal/mol): -2172.621273155
Atomization free energy at 298.15 K (kcal/mol): -1991.2674071011