Molecule SMILES: C1C2CCC3COC2C13
Rotational constants A, B, C (GHz): 2.50694, 2.02086, 1.78534
Dipole moment mu (Debye): 1.4492
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 913.4183
Zero-point vibrational energy (Hartree): 0.187801
Internal energy at 0 K (Hartree): -387.099777
Internal energy at 298.15 K (Hartree): -387.093292
Enthalpy at 298.15 K (Hartree): -387.092348
Free energy at 298.15 K (Hartree): -387.130188
Heat capacity at 298.15 K (cal/mol K): 28.235
Atomization energy at 0 K (kcal/mol): -2044.2649347141
Atomization energy at 298.15 K (kcal/mol): -2058.8601665451
Atomization enthalpy at 298.15 K (kcal/mol): -2070.715066573
Atomization free energy at 298.15 K (kcal/mol): -1900.722250964