Molecule SMILES: OCC1C2C3CC3C12
Rotational constants A, B, C (GHz): 4.47895, 1.46044, 1.31801
Dipole moment mu (Debye): 1.1681
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 974.444
Zero-point vibrational energy (Hartree): 0.154174
Internal energy at 0 K (Hartree): -347.709334
Internal energy at 298.15 K (Hartree): -347.702014
Enthalpy at 298.15 K (Hartree): -347.70107
Free energy at 298.15 K (Hartree): -347.740962
Heat capacity at 298.15 K (cal/mol K): 28.791
Atomization energy at 0 K (kcal/mol): -1703.449109089
Atomization energy at 298.15 K (kcal/mol): -1714.8540851641
Atomization enthalpy at 298.15 K (kcal/mol): -1724.930624686
Atomization free energy at 298.15 K (kcal/mol): -1583.168183969