Molecule SMILES: OCC1(O)C2C3CC2C13
Rotational constants A, B, C (GHz): 3.87836, 1.2553, 1.12627
Dipole moment mu (Debye): 2.2469
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1124.3154
Zero-point vibrational energy (Hartree): 0.159178
Internal energy at 0 K (Hartree): -422.940734
Internal energy at 298.15 K (Hartree): -422.932825
Enthalpy at 298.15 K (Hartree): -422.931881
Free energy at 298.15 K (Hartree): -422.972869
Heat capacity at 298.15 K (cal/mol K): 31.691
Atomization energy at 0 K (kcal/mol): -1808.1307879781
Atomization energy at 298.15 K (kcal/mol): -1820.054713996
Atomization enthalpy at 298.15 K (kcal/mol): -1830.723622014
Atomization free energy at 298.15 K (kcal/mol): -1678.784867844