Molecule SMILES: OCC1C2CC1C1CC21
Rotational constants A, B, C (GHz): 3.30107, 1.2546, 1.15
Dipole moment mu (Debye): 1.3466
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1159.6046
Zero-point vibrational energy (Hartree): 0.184977
Internal energy at 0 K (Hartree): -387.037628
Internal energy at 298.15 K (Hartree): -387.029921
Enthalpy at 298.15 K (Hartree): -387.028977
Free energy at 298.15 K (Hartree): -387.069822
Heat capacity at 298.15 K (cal/mol K): 31.535
Atomization energy at 0 K (kcal/mol): -2005.265877873
Atomization energy at 298.15 K (kcal/mol): -2019.0942937061
Atomization enthalpy at 298.15 K (kcal/mol): -2030.949193734
Atomization free energy at 298.15 K (kcal/mol): -1862.84204267