Molecule SMILES: COC1CC11CCOC1
Rotational constants A, B, C (GHz): 2.61435, 1.24572, 1.08188
Dipole moment mu (Debye): 0.4069
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1231.1452
Zero-point vibrational energy (Hartree): 0.182659
Internal energy at 0 K (Hartree): -424.200219
Internal energy at 298.15 K (Hartree): -424.191213
Enthalpy at 298.15 K (Hartree): -424.190269
Free energy at 298.15 K (Hartree): -424.234556
Heat capacity at 298.15 K (cal/mol K): 33.335
Atomization energy at 0 K (kcal/mol): -1970.6173409291
Atomization energy at 298.15 K (kcal/mol): -1983.629995062
Atomization enthalpy at 298.15 K (kcal/mol): -1995.48489509
Atomization free energy at 298.15 K (kcal/mol): -1829.2822338411