Molecule SMILES: CC1COCC11CC1
Rotational constants A, B, C (GHz): 2.95896, 1.99901, 1.55827
Dipole moment mu (Debye): 1.5364
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 917.3878
Zero-point vibrational energy (Hartree): 0.17799
Internal energy at 0 K (Hartree): -348.997352
Internal energy at 298.15 K (Hartree): -348.989446
Enthalpy at 298.15 K (Hartree): -348.988502
Free energy at 298.15 K (Hartree): -349.029647
Heat capacity at 298.15 K (cal/mol K): 30.245
Atomization energy at 0 K (kcal/mol): -1883.840376337
Atomization energy at 298.15 K (kcal/mol): -1896.654737626
Atomization enthalpy at 298.15 K (kcal/mol): -1907.917269158
Atomization free energy at 298.15 K (kcal/mol): -1750.607037948