Molecule SMILES: C1CC23C4C5C4C12OC35
Rotational constants A, B, C (GHz): 3.2944, 2.1109, 1.89648
Dipole moment mu (Debye): 1.7089
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 804.4094
Zero-point vibrational energy (Hartree): 0.137563
Internal energy at 0 K (Hartree): -384.55839
Internal energy at 298.15 K (Hartree): -384.552457
Enthalpy at 298.15 K (Hartree): -384.551513
Free energy at 298.15 K (Hartree): -384.588225
Heat capacity at 298.15 K (cal/mol K): 25.918
Atomization energy at 0 K (kcal/mol): -1705.224959559
Atomization energy at 298.15 K (kcal/mol): -1716.6123653821
Atomization enthalpy at 298.15 K (kcal/mol): -1726.09528139
Atomization free energy at 298.15 K (kcal/mol): -1588.0627541691