Molecule SMILES: OCC1C2C3CC3(O)C12
Rotational constants A, B, C (GHz): 2.79129, 1.56965, 1.21135
Dipole moment mu (Debye): 3.1168
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1059.2823
Zero-point vibrational energy (Hartree): 0.159379
Internal energy at 0 K (Hartree): -422.966161
Internal energy at 298.15 K (Hartree): -422.95782
Enthalpy at 298.15 K (Hartree): -422.956876
Free energy at 298.15 K (Hartree): -422.998917
Heat capacity at 298.15 K (cal/mol K): 32.61
Atomization energy at 0 K (kcal/mol): -1824.0864593211
Atomization energy at 298.15 K (kcal/mol): -1835.7393014511
Atomization enthalpy at 298.15 K (kcal/mol): -1846.408209469
Atomization free energy at 298.15 K (kcal/mol): -1695.1302222761