Molecule SMILES: C1CC23CCCC2(C1)O3
Rotational constants A, B, C (GHz): 3.19508, 1.61967, 1.31901
Dipole moment mu (Debye): 1.8003
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3385
Electronic spatial extent r2 (Bohr^2): 1043.6564
Zero-point vibrational energy (Hartree): 0.185739
Internal energy at 0 K (Hartree): -387.11434
Internal energy at 298.15 K (Hartree): -387.107007
Enthalpy at 298.15 K (Hartree): -387.106063
Free energy at 298.15 K (Hartree): -387.145591
Heat capacity at 298.15 K (cal/mol K): 30.6
Atomization energy at 0 K (kcal/mol): -2053.4033482811
Atomization energy at 298.15 K (kcal/mol): -2067.4664524801
Atomization enthalpy at 298.15 K (kcal/mol): -2079.321352508
Atomization free energy at 298.15 K (kcal/mol): -1910.3877720911