Molecule SMILES: CC1CC2C3OC1C23C
Rotational constants A, B, C (GHz): 2.94261, 1.41633, 1.40041
Dipole moment mu (Debye): 1.7956
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1085.2692
Zero-point vibrational energy (Hartree): 0.183336
Internal energy at 0 K (Hartree): -387.069866
Internal energy at 298.15 K (Hartree): -387.06171
Enthalpy at 298.15 K (Hartree): -387.060766
Free energy at 298.15 K (Hartree): -387.102081
Heat capacity at 298.15 K (cal/mol K): 32.529
Atomization energy at 0 K (kcal/mol): -2025.495513015
Atomization energy at 298.15 K (kcal/mol): -2039.0421773071
Atomization enthalpy at 298.15 K (kcal/mol): -2050.897077335
Atomization free energy at 298.15 K (kcal/mol): -1883.0848555011