Molecule SMILES: CCC1CCOC1(C)C
Rotational constants A, B, C (GHz): 2.17117, 1.30995, 1.0354
Dipole moment mu (Debye): 1.5256
Isotropic polarizability alpha (Bohr^3): 88.26
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1338.2708
Zero-point vibrational energy (Hartree): 0.228069
Internal energy at 0 K (Hartree): -389.516193
Internal energy at 298.15 K (Hartree): -389.50584
Enthalpy at 298.15 K (Hartree): -389.504896
Free energy at 298.15 K (Hartree): -389.551462
Heat capacity at 298.15 K (cal/mol K): 39.271
Atomization energy at 0 K (kcal/mol): -2304.88448263
Atomization energy at 298.15 K (kcal/mol): -2320.6067206251
Atomization enthalpy at 298.15 K (kcal/mol): -2334.833604673
Atomization free energy at 298.15 K (kcal/mol): -2137.6483140581