Molecule SMILES: C1CC2CCC3OC2C13
Rotational constants A, B, C (GHz): 2.51981, 1.97736, 1.74457
Dipole moment mu (Debye): 1.6979
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 924.1932
Zero-point vibrational energy (Hartree): 0.187777
Internal energy at 0 K (Hartree): -387.098497
Internal energy at 298.15 K (Hartree): -387.091953
Enthalpy at 298.15 K (Hartree): -387.091009
Free energy at 298.15 K (Hartree): -387.129053
Heat capacity at 298.15 K (cal/mol K): 28.36
Atomization energy at 0 K (kcal/mol): -2043.4617231941
Atomization energy at 298.15 K (kcal/mol): -2058.0199319941
Atomization enthalpy at 298.15 K (kcal/mol): -2069.874832022
Atomization free energy at 298.15 K (kcal/mol): -1900.0100282491