Molecule SMILES: CC1(CC1O)C1CC1
Rotational constants A, B, C (GHz): 3.94931, 1.31193, 1.283
Dipole moment mu (Debye): 1.32
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1066.1737
Zero-point vibrational energy (Hartree): 0.175925
Internal energy at 0 K (Hartree): -348.972091
Internal energy at 298.15 K (Hartree): -348.963372
Enthalpy at 298.15 K (Hartree): -348.962428
Free energy at 298.15 K (Hartree): -349.005402
Heat capacity at 298.15 K (cal/mol K): 33.256
Atomization energy at 0 K (kcal/mol): -1867.988871488
Atomization energy at 298.15 K (kcal/mol): -1880.29306796
Atomization enthalpy at 298.15 K (kcal/mol): -1891.555599492
Atomization free energy at 298.15 K (kcal/mol): -1735.393082243