Molecule SMILES: CCC1CCOC(C)C1
Rotational constants A, B, C (GHz): 3.07885, 0.97346, 0.78559
Dipole moment mu (Debye): 1.2336
Isotropic polarizability alpha (Bohr^3): 89.75
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1563.9678
Zero-point vibrational energy (Hartree): 0.229703
Internal energy at 0 K (Hartree): -389.519439
Internal energy at 298.15 K (Hartree): -389.509651
Enthalpy at 298.15 K (Hartree): -389.508707
Free energy at 298.15 K (Hartree): -389.553841
Heat capacity at 298.15 K (cal/mol K): 37.698
Atomization energy at 0 K (kcal/mol): -2306.921376844
Atomization energy at 298.15 K (kcal/mol): -2322.9981574241
Atomization enthalpy at 298.15 K (kcal/mol): -2337.225041472
Atomization free energy at 298.15 K (kcal/mol): -2139.141157969