Molecule SMILES: CC1OC11CCCC1
Rotational constants A, B, C (GHz): 4.23116, 1.48373, 1.28385
Dipole moment mu (Debye): 1.7593
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 1032.4001
Zero-point vibrational energy (Hartree): 0.177608
Internal energy at 0 K (Hartree): -349.012883
Internal energy at 298.15 K (Hartree): -349.004907
Enthalpy at 298.15 K (Hartree): -349.003963
Free energy at 298.15 K (Hartree): -349.045444
Heat capacity at 298.15 K (cal/mol K): 30.484
Atomization energy at 0 K (kcal/mol): -1893.586218616
Atomization energy at 298.15 K (kcal/mol): -1906.356654275
Atomization enthalpy at 298.15 K (kcal/mol): -1917.619185807
Atomization free energy at 298.15 K (kcal/mol): -1760.519797621