Molecule SMILES: OCC1CCC2CC2C1
Rotational constants A, B, C (GHz): 3.41406, 1.05048, 0.88847
Dipole moment mu (Debye): 1.2358
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 1374.9472
Zero-point vibrational energy (Hartree): 0.208172
Internal energy at 0 K (Hartree): -388.291574
Internal energy at 298.15 K (Hartree): -388.28277
Enthalpy at 298.15 K (Hartree): -388.281826
Free energy at 298.15 K (Hartree): -388.324928
Heat capacity at 298.15 K (cal/mol K): 34.673
Atomization energy at 0 K (kcal/mol): -2164.2766584731
Atomization energy at 298.15 K (kcal/mol): -2179.1938024211
Atomization enthalpy at 298.15 K (kcal/mol): -2192.234694459
Atomization free energy at 298.15 K (kcal/mol): -2009.2097719381