Molecule SMILES: CCC1(CCOC1)OC
Rotational constants A, B, C (GHz): 2.34433, 1.32434, 1.11603
Dipole moment mu (Debye): 1.8454
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1247.9389
Zero-point vibrational energy (Hartree): 0.204871
Internal energy at 0 K (Hartree): -425.423536
Internal energy at 298.15 K (Hartree): -425.413457
Enthalpy at 298.15 K (Hartree): -425.412512
Free energy at 298.15 K (Hartree): -425.459057
Heat capacity at 298.15 K (cal/mol K): 36.875
Atomization energy at 0 K (kcal/mol): -2110.4081483681
Atomization energy at 298.15 K (kcal/mol): -2124.5245908321
Atomization enthalpy at 298.15 K (kcal/mol): -2137.564855361
Atomization free energy at 298.15 K (kcal/mol): -1956.445050164