Molecule SMILES: OC1CC2(C1)CCOC2
Rotational constants A, B, C (GHz): 4.09545, 0.98469, 0.94907
Dipole moment mu (Debye): 2.1831
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1310.5236
Zero-point vibrational energy (Hartree): 0.183201
Internal energy at 0 K (Hartree): -424.215775
Internal energy at 298.15 K (Hartree): -424.207068
Enthalpy at 298.15 K (Hartree): -424.206124
Free energy at 298.15 K (Hartree): -424.249756
Heat capacity at 298.15 K (cal/mol K): 33.101
Atomization energy at 0 K (kcal/mol): -1980.3788709331
Atomization energy at 298.15 K (kcal/mol): -1993.5791502571
Atomization enthalpy at 298.15 K (kcal/mol): -2005.434050285
Atomization free energy at 298.15 K (kcal/mol): -1838.820370641