Molecule SMILES: C1CC23CC(COC2)C13
Rotational constants A, B, C (GHz): 2.75587, 1.74923, 1.56647
Dipole moment mu (Debye): 1.3222
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 974.1577
Zero-point vibrational energy (Hartree): 0.18574
Internal energy at 0 K (Hartree): -386.996494
Internal energy at 298.15 K (Hartree): -386.989535
Enthalpy at 298.15 K (Hartree): -386.988591
Free energy at 298.15 K (Hartree): -387.027352
Heat capacity at 298.15 K (cal/mol K): 29.775
Atomization energy at 0 K (kcal/mol): -1979.453922667
Atomization energy at 298.15 K (kcal/mol): -1993.7517152321
Atomization enthalpy at 298.15 K (kcal/mol): -2005.60661526
Atomization free energy at 298.15 K (kcal/mol): -1836.1917354401