Molecule SMILES: CC12OC1CC1CC21
Rotational constants A, B, C (GHz): 3.48251, 2.18208, 1.77092
Dipole moment mu (Debye): 1.844
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.339
Electronic spatial extent r2 (Bohr^2): 819.7997
Zero-point vibrational energy (Hartree): 0.154796
Internal energy at 0 K (Hartree): -347.791256
Internal energy at 298.15 K (Hartree): -347.78442
Enthalpy at 298.15 K (Hartree): -347.783476
Free energy at 298.15 K (Hartree): -347.821732
Heat capacity at 298.15 K (cal/mol K): 27.77
Atomization energy at 0 K (kcal/mol): -1754.855901387
Atomization energy at 298.15 K (kcal/mol): -1766.564591818
Atomization enthalpy at 298.15 K (kcal/mol): -1776.64113134
Atomization free energy at 298.15 K (kcal/mol): -1633.852085899