Molecule SMILES: COCC1C2C3CC2C13
Rotational constants A, B, C (GHz): 5.51419, 0.85147, 0.84321
Dipole moment mu (Debye): 0.9404
Isotropic polarizability alpha (Bohr^3): 84.38
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3385
Electronic spatial extent r2 (Bohr^2): 1469.0635
Zero-point vibrational energy (Hartree): 0.182648
Internal energy at 0 K (Hartree): -386.99827
Internal energy at 298.15 K (Hartree): -386.989975
Enthalpy at 298.15 K (Hartree): -386.989031
Free energy at 298.15 K (Hartree): -387.031775
Heat capacity at 298.15 K (cal/mol K): 31.575
Atomization energy at 0 K (kcal/mol): -1980.568378651
Atomization energy at 298.15 K (kcal/mol): -1994.027819192
Atomization enthalpy at 298.15 K (kcal/mol): -2005.88271922
Atomization free energy at 298.15 K (kcal/mol): -1838.967207747