Molecule SMILES: CC1CC2C3CC3C2O1
Rotational constants A, B, C (GHz): 3.36975, 1.35376, 1.28562
Dipole moment mu (Debye): 1.351
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1100.5069
Zero-point vibrational energy (Hartree): 0.184548
Internal energy at 0 K (Hartree): -387.071022
Internal energy at 298.15 K (Hartree): -387.063402
Enthalpy at 298.15 K (Hartree): -387.062458
Free energy at 298.15 K (Hartree): -387.102943
Heat capacity at 298.15 K (cal/mol K): 31.144
Atomization energy at 0 K (kcal/mol): -2026.2209134191
Atomization energy at 298.15 K (kcal/mol): -2040.1039225351
Atomization enthalpy at 298.15 K (kcal/mol): -2051.958822563
Atomization free energy at 298.15 K (kcal/mol): -1883.6257682591