Molecule SMILES: CCC(C)C1CCOC1
Rotational constants A, B, C (GHz): 3.27891, 0.89418, 0.74388
Dipole moment mu (Debye): 1.6037
Isotropic polarizability alpha (Bohr^3): 88.5
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1618.1131
Zero-point vibrational energy (Hartree): 0.229479
Internal energy at 0 K (Hartree): -389.505526
Internal energy at 298.15 K (Hartree): -389.49527
Enthalpy at 298.15 K (Hartree): -389.494326
Free energy at 298.15 K (Hartree): -389.541504
Heat capacity at 298.15 K (cal/mol K): 37.8
Atomization energy at 0 K (kcal/mol): -2298.190844127
Atomization energy at 298.15 K (kcal/mol): -2313.9739504951
Atomization enthalpy at 298.15 K (kcal/mol): -2328.200834543
Atomization free energy at 298.15 K (kcal/mol): -2131.399579436