Molecule SMILES: OCC1C2C3CC3C12O
Rotational constants A, B, C (GHz): 2.43271, 1.36917, 1.05852
Dipole moment mu (Debye): 2.1709
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1184.2832
Zero-point vibrational energy (Hartree): 0.157823
Internal energy at 0 K (Hartree): -422.926755
Internal energy at 298.15 K (Hartree): -422.918049
Enthalpy at 298.15 K (Hartree): -422.917104
Free energy at 298.15 K (Hartree): -422.960065
Heat capacity at 298.15 K (cal/mol K): 33.83
Atomization energy at 0 K (kcal/mol): -1799.3588396671
Atomization energy at 298.15 K (kcal/mol): -1810.782641012
Atomization enthalpy at 298.15 K (kcal/mol): -1821.450921521
Atomization free energy at 298.15 K (kcal/mol): -1670.7502426081