Molecule SMILES: CC1CC11CCOC1
Rotational constants A, B, C (GHz): 4.00705, 1.49488, 1.31068
Dipole moment mu (Debye): 1.5617
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.3372
Electronic spatial extent r2 (Bohr^2): 1017.9998
Zero-point vibrational energy (Hartree): 0.178045
Internal energy at 0 K (Hartree): -348.998396
Internal energy at 298.15 K (Hartree): -348.990448
Enthalpy at 298.15 K (Hartree): -348.989504
Free energy at 298.15 K (Hartree): -349.031031
Heat capacity at 298.15 K (cal/mol K): 30.173
Atomization energy at 0 K (kcal/mol): -1884.4954957331
Atomization energy at 298.15 K (kcal/mol): -1897.2835016441
Atomization enthalpy at 298.15 K (kcal/mol): -1908.546033176
Atomization free energy at 298.15 K (kcal/mol): -1751.475510404