Molecule SMILES: OCC1C2CC2CC1O
Rotational constants A, B, C (GHz): 2.75724, 1.38997, 1.15315
Dipole moment mu (Debye): 2.7565
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1140.4891
Zero-point vibrational energy (Hartree): 0.184467
Internal energy at 0 K (Hartree): -424.219699
Internal energy at 298.15 K (Hartree): -424.211259
Enthalpy at 298.15 K (Hartree): -424.210315
Free energy at 298.15 K (Hartree): -424.252374
Heat capacity at 298.15 K (cal/mol K): 33.695
Atomization energy at 0 K (kcal/mol): -1982.8412162491
Atomization energy at 298.15 K (kcal/mol): -1996.2090404761
Atomization enthalpy at 298.15 K (kcal/mol): -2008.063940504
Atomization free energy at 298.15 K (kcal/mol): -1840.463189203