Molecule SMILES: OCC1C2CC3C2C13O
Rotational constants A, B, C (GHz): 2.62756, 1.62522, 1.24172
Dipole moment mu (Debye): 2.662
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1050.5273
Zero-point vibrational energy (Hartree): 0.159464
Internal energy at 0 K (Hartree): -422.959787
Internal energy at 298.15 K (Hartree): -422.951678
Enthalpy at 298.15 K (Hartree): -422.950734
Free energy at 298.15 K (Hartree): -422.992208
Heat capacity at 298.15 K (cal/mol K): 32.181
Atomization energy at 0 K (kcal/mol): -1820.0867169551
Atomization energy at 298.15 K (kcal/mol): -1831.8851411731
Atomization enthalpy at 298.15 K (kcal/mol): -1842.554049191
Atomization free energy at 298.15 K (kcal/mol): -1690.9202643951