Molecule SMILES: CC12C3CCCC1OC23
Rotational constants A, B, C (GHz): 2.5176, 1.65222, 1.53269
Dipole moment mu (Debye): 1.6876
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1025.2093
Zero-point vibrational energy (Hartree): 0.184868
Internal energy at 0 K (Hartree): -387.072969
Internal energy at 298.15 K (Hartree): -387.065278
Enthalpy at 298.15 K (Hartree): -387.064334
Free energy at 298.15 K (Hartree): -387.104621
Heat capacity at 298.15 K (cal/mol K): 31.34
Atomization energy at 0 K (kcal/mol): -2027.4426734421
Atomization energy at 298.15 K (kcal/mol): -2041.2811294191
Atomization enthalpy at 298.15 K (kcal/mol): -2053.136029447
Atomization free energy at 298.15 K (kcal/mol): -1884.6787283611