Molecule SMILES: C1CC2C1CC1OCC21
Rotational constants A, B, C (GHz): 2.65811, 1.78866, 1.48981
Dipole moment mu (Debye): 1.6855
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 987.3612
Zero-point vibrational energy (Hartree): 0.186348
Internal energy at 0 K (Hartree): -387.072219
Internal energy at 298.15 K (Hartree): -387.065197
Enthalpy at 298.15 K (Hartree): -387.064253
Free energy at 298.15 K (Hartree): -387.103524
Heat capacity at 298.15 K (cal/mol K): 29.175
Atomization energy at 0 K (kcal/mol): -2026.9720416921
Atomization energy at 298.15 K (kcal/mol): -2041.2303011901
Atomization enthalpy at 298.15 K (kcal/mol): -2053.085201218
Atomization free energy at 298.15 K (kcal/mol): -1883.9903509881