Molecule SMILES: OCC1CC2CC12
Rotational constants A, B, C (GHz): 6.01715, 1.82011, 1.64299
Dipole moment mu (Debye): 1.1774
Isotropic polarizability alpha (Bohr^3): 63.61
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 796.4095
Zero-point vibrational energy (Hartree): 0.149039
Internal energy at 0 K (Hartree): -309.679242
Internal energy at 298.15 K (Hartree): -309.67232
Enthalpy at 298.15 K (Hartree): -309.671376
Free energy at 298.15 K (Hartree): -309.710085
Heat capacity at 298.15 K (cal/mol K): 26.134
Atomization energy at 0 K (kcal/mol): -1588.414159209
Atomization energy at 298.15 K (kcal/mol): -1599.179703613
Atomization enthalpy at 298.15 K (kcal/mol): -1608.663874639
Atomization free energy at 298.15 K (kcal/mol): -1476.767757929