Molecule SMILES: CC1CCCOC(C)O1
Rotational constants A, B, C (GHz): 2.00066, 1.60292, 0.9704
Dipole moment mu (Debye): 1.6536
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1299.7626
Zero-point vibrational energy (Hartree): 0.205998
Internal energy at 0 K (Hartree): -425.443253
Internal energy at 298.15 K (Hartree): -425.43382
Enthalpy at 298.15 K (Hartree): -425.432876
Free energy at 298.15 K (Hartree): -425.477207
Heat capacity at 298.15 K (cal/mol K): 36.11
Atomization energy at 0 K (kcal/mol): -2122.7807433211
Atomization energy at 298.15 K (kcal/mol): -2137.3025565991
Atomization enthalpy at 298.15 K (kcal/mol): -2150.3434486371
Atomization free energy at 298.15 K (kcal/mol): -1967.8343385141