Molecule SMILES: CC1CC11CCOCO1
Rotational constants A, B, C (GHz): 3.38993, 1.20418, 1.04641
Dipole moment mu (Debye): 1.7857
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3366
Electronic spatial extent r2 (Bohr^2): 1225.9799
Zero-point vibrational energy (Hartree): 0.183483
Internal energy at 0 K (Hartree): -424.219491
Internal energy at 298.15 K (Hartree): -424.211067
Enthalpy at 298.15 K (Hartree): -424.210123
Free energy at 298.15 K (Hartree): -424.252212
Heat capacity at 298.15 K (cal/mol K): 33.066
Atomization energy at 0 K (kcal/mol): -1982.7106943771
Atomization energy at 298.15 K (kcal/mol): -1996.0885587481
Atomization enthalpy at 298.15 K (kcal/mol): -2007.9434587761
Atomization free energy at 298.15 K (kcal/mol): -1840.3615327451