Molecule SMILES: C1CC2C1OC1CCC21
Rotational constants A, B, C (GHz): 2.75234, 1.73202, 1.45041
Dipole moment mu (Debye): 1.4048
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1002.4401
Zero-point vibrational energy (Hartree): 0.185536
Internal energy at 0 K (Hartree): -387.073515
Internal energy at 298.15 K (Hartree): -387.066231
Enthalpy at 298.15 K (Hartree): -387.065287
Free energy at 298.15 K (Hartree): -387.105751
Heat capacity at 298.15 K (cal/mol K): 29.697
Atomization energy at 0 K (kcal/mol): -2027.785293356
Atomization energy at 298.15 K (kcal/mol): -2041.8791454961
Atomization enthalpy at 298.15 K (kcal/mol): -2053.734045524
Atomization free energy at 298.15 K (kcal/mol): -1885.387813531